Isoquinoline
PubChem CID: 8405
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| Compound Synonyms | ISOQUINOLINE, 119-65-3, 2-Benzazine, 2-Azanaphthalene, Benzo[c]pyridine, Isochinolin, beta-Quinoline, Benzo(c)pyridine, 2-Benzanine, 3,4-Benzopyridine, Isoquinoline-5,8-D2, Isochinolin [Czech], FEMA No. 2978, .beta.-Quinoline, NSC 3395, CCRIS 5752, EINECS 204-341-8, JGX76Y85M6, DTXSID2047644, CHEBI:16092, AI3-10035, NSC-3395, ISOQUINOLINE [MI], ISOQUINOLINE [FHFI], 2241982-85-2, DTXCID0027644, EC 204-341-8, ISQ, MFCD00006898, isoquinolin, UNII-JGX76Y85M6, betaQuinoline, 2Azanaphthalene, beta -quinoline, 2Benzazine, 2-Azanaphthalene, 2-Benzazine, Benzo[c]pyridine, Benzopyridine, NSC 3395, ss-Quinoline, 3,4Benzopyridine, Isoquinoline, tech, MFCD31699977, Isoquinoline, 97%, Isoquinoline (Standard), 8-(1,4-diazepan-1-ylsulfonyl)isoquinoline, SCHEMBL9654, WLN: T66 CNJ, CHEMBL12315, SCHEMBL4543153, SCHEMBL6506458, SCHEMBL8569035, BDBM60921, FEMA 2978, Isoquinoline, analytical standard, NSC3395, BCP23537, BCP27363, HY-W012732R, Tox21_302503, BBL011362, STL146455, AKOS000119148, CS-W013448, DB04329, FI01236, HY-W012732, PS-5337, RTE3_000001, Isoquinoline, technical grade, 90-92%, NCGC00188120-01, NCGC00256872-01, CAS-119-65-3, SY246282, DB-003694, I0182, NS00010835, EN300-19121, PK04_181276, C06323, F52665, A804333, AC-907/25014235, AC-907/25014236, Q412316, F0001-0310, Z104472854, 204-341-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Deep Smiles | cccccc6)cncc6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Description | Flavouring agent Being an analog of pyridine, isoquinoline is a weak base, with a pKb of 8.6. It protonates to form salts upon treatment with strong acids, such as HCl. It forms adducts with Lewis acids, such as BF3., Isoquinoline is a colorless hygroscopic liquid at room temperature with a penetrating, unpleasant odor. Impure samples can appear brownish, as is typical for nitrogen heterocycles. It crystallizes platelets that have a low solubility in water but dissolve well in ethanol, acetone, diethyl ether, carbon disulfide, and other common organic solvents. It is also soluble in dilute acids as the protonated derivative., Isoquinoline is a heterocyclic aromatic organic compound. It is a structural isomer of quinoline. Isoquinoline and quinoline are benzopyridines, which are composed of a benzene ring fused to a pyridine ring. In a broader sense, the term isoquinoline is used to make reference to isoquinoline derivatives. 1-Benzylisoquinoline is the structural backbone in naturally occurring alkaloids including papaverine and morphine. The isoquinoline ring in these natural compound derives from the aromatic amino acid tyrosine. |
| Scaffold Graph Node Level | C1CCC2CNCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 111.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9ES14, P23977, Q13464, Q16236 |
| Iupac Name | isoquinoline |
| Prediction Hob | 1.0 |
| Class | Isoquinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.1 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H7N |
| Scaffold Graph Node Bond Level | c1ccc2cnccc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AWJUIBRHMBBTKR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -1.481 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 2.058 |
| Synonyms | &beta, -quinoline, 2-Azanaphthalene, 2-Benzanine, 2-Benzazine, 3,4-Benzopyridine, Benzo(c)pyridine, Benzo[c]pyridine, Benzopyridine, beta -Quinoline, Beta-quinoline, FEMA 2978, Isochinolin, ISQ, benzo(c)Pyridine, beta-Quinoline, Isoquinoline sulfate (1:1), Isoquinoline hydrobromide, Isoquinoline hydrochloride, Isoquinoline hydroiodide, Isoquinoline conjugate acid, isoquinoline |
| Substituent Name | Isoquinoline, Benzenoid, Pyridine, Heteroaromatic compound, Azacycle, Hydrocarbon derivative, Organonitrogen compound, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | cnc |
| Compound Name | Isoquinoline |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 129.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 129.058 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 129.16 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.6912044 |
| Inchi | InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H |
| Smiles | C1=CC=C2C=NC=CC2=C1 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Isoquinolines and derivatives |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Stephania Japonica (Plant) Rel Props:Reference:ISBN:9788172363130