Guvacoline
PubChem CID: 160492
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| Compound Synonyms | Guvacoline, 495-19-2, methyl 1,2,5,6-tetrahydropyridine-3-carboxylate, Guvacine methyl ester, Methyl 1,2,5,6-tetrahydro-3-pyridinecarboxylate, Guvacine free base, UNII-YT3OF85P98, Methyl 1,2,5,6-tetrahydronicotinate, methyl 1,2,3,6-tetrahydropyridine-5-carboxylate, YT3OF85P98, CHEBI:80754, Guvacoline, Hydrobromide, CHEMBL268808, 498-96-4 (free base), 3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-, methyl ester, DTXSID20197805, 3-(Methoxycarbonyl)-1,2,5,6-tetrahydropyridine, Nicotinic acid, 1,2,5,6-tetrahydro-, methyl ester, 1,2,5,6-Tetrahydro-3-pyridinecarboxylic acid methyl ester hydrochloride, SCHEMBL3019132, DTXCID40120296, BDBM50024984, AKOS006326662, SB53050, Methyl 1,2,5,6-tetrahydronicotinic acid, NS00018300, EN300-261947, F14151, Q27149807, 1,2,5,6-Tetrahydro-pyridine-3-carboxylic acid methyl ester |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COC=O)C=CCCNC6 |
| Heavy Atom Count | 10.0 |
| Scaffold Graph Node Level | C1CCNCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 163.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10980, P20309 |
| Iupac Name | methyl 1,2,3,6-tetrahydropyridine-5-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H11NO2 |
| Scaffold Graph Node Bond Level | C1=CCNCC1 |
| Inchi Key | DYPLDWLIOGXSSE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | guvacoline, norarecoline |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C(=O)OC, CNC |
| Compound Name | Guvacoline |
| Exact Mass | 141.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 141.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 141.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H11NO2/c1-10-7(9)6-3-2-4-8-5-6/h3,8H,2,4-5H2,1H3 |
| Smiles | COC(=O)C1=CCCNC1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Areca Catechu (Plant) Rel Props:Source_db:npass_chem_all