2H-3,7-Methanoazacycloundecino(5,4-b)indole-9-carboxylic acid, 7-ethyl-1,4,5,6,7,8,9,10-octahydro-, methyl ester, (7S-(7R*,9S*))-
PubChem CID: 12444819
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| Compound Synonyms | 2896-91-5, 2H-3,7-Methanoazacycloundecino(5,4-b)indole-9-carboxylic acid, 7-ethyl-1,4,5,6,7,8,9,10-octahydro-, methyl ester, (7S-(7R*,9S*))-, DTXSID80183168, Vincadine, (+)-Vincadine, methyl (13R,15S)-15-ethyl-1,11-diazatetracyclo(13.3.1.04,12.05,10)nonadeca-4(12),5,7,9-tetraene-13-carboxylate, methyl (13R,15S)-15-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate, DTXCID90105659, NS00094799 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 45.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3CC4CCCCC4C3CCC(C1)C2 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COC=O)[C@@H]C[C@]CC))CCCNC6)CCcc%11[nH]cc5cccc6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Quebrachamine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCC3CCCN(CCC12)C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 496.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (13R,15S)-15-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H28N2O2 |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)CCC1CCCN(CC3)C1 |
| Inchi Key | JFLTVMWSBAMWAW-UTKZUKDTSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | vincadine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, COC(C)=O, c[nH]c |
| Compound Name | 2H-3,7-Methanoazacycloundecino(5,4-b)indole-9-carboxylic acid, 7-ethyl-1,4,5,6,7,8,9,10-octahydro-, methyl ester, (7S-(7R*,9S*))- |
| Exact Mass | 340.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.215 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 340.5 |
| 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/C21H28N2O2/c1-3-21-10-6-11-23(14-21)12-9-16-15-7-4-5-8-18(15)22-19(16)17(13-21)20(24)25-2/h4-5,7-8,17,22H,3,6,9-14H2,1-2H3/t17-,21+/m1/s1 |
| Smiles | CC[C@@]12CCCN(C1)CCC3=C([C@@H](C2)C(=O)OC)NC4=CC=CC=C34 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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