Isolysergic acid amide
PubChem CID: 12309749
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| Compound Synonyms | Isolysergic acid amide, D-Isolysergic acid amide, Isoergine, 2889-26-1, erginine, UNII-90DGH6Y8E9, ISOERGIN, ISOLYSERGAMIDE, 90DGH6Y8E9, DTXSID80183082, (+)-ISOLYSERGIC ACID AMIDE, (6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide, Ergoline-8.alpha.-carboxamide, 9,10-didehydro-6-methyl-, Ergoline-8-carboxamide, 9,10-didehydro-6-methyl-, (8alpha)-, Ergoline-8-carboxamide, 9,10-didehydro-6-methyl-, (8.alpha.)-, (4S,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.0?,?.0??,??]hexadeca-1(15),2,9,12(16),13-pentaene-4-carboxamide, (6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo(4,3-fg)quinoline-9-carboxamide, SCHEMBL10400706, DTXCID90105573, CAA88926, ERGOMETRINE MALEATE IMPURITY E [EP IMPURITY], Q27271318, (8alpha)-6-methyl-9,10-didehydroergoline-8-carboxamide, Ergoline-8-carboxamide,9,10-didehydro-6-methyl-, (8a)-, ERGOLINE-8ALPHA-CARBOXAMIDE, 9,10-DIDEHYDRO-6-METHYL- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CCCC2C31 |
| Np Classifier Class | Ergot alkaloids |
| Deep Smiles | CNC[C@H]C=C[C@H]6Ccc[nH]cc5c9ccc6)))))))))))))C=O)N |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Ergoline and derivatives |
| Scaffold Graph Node Level | C1CNC2CC3CNC4CCCC(C2C1)C34 |
| Classyfire Subclass | Lysergic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 461.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H17N3O |
| Scaffold Graph Node Bond Level | C1=C2c3cccc4[nH]cc(c34)CC2NCC1 |
| Inchi Key | GENAHGKEFJLNJB-IINYFYTJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | isoergine, isolysergic acid amide |
| Esol Class | Soluble |
| Functional Groups | CC(N)=O, CN(C)C, cC(C)=CC, c[nH]c |
| Compound Name | Isolysergic acid amide |
| Exact Mass | 267.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 267.137 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 267.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/t10-,14+/m0/s1 |
| Smiles | CN1C[C@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)N |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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