N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5H,6H,7H,8H,9H,10H-cyclohepta[b]indole-2-carboxamide

• ChemBase ID: 227029
• Molecular Formular: C24H33N3O
• Molecular Mass: 379.53832
• Monoisotopic Mass: 379.26236269
• SMILES: [nH]1c2c(c3c1ccc(c3)C(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)CCCCC2
• Canonical SMILES: O=C(c1ccc2c(c1)c1CCCCCc1[nH]2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C24H33N3O/c28-24(25-16-18-7-6-14-27-13-5-4-10-23(18)27)17-11-12-22-20(15-17)19-8-2-1-3-9-21(19)26-22/h11-12,15,18,23,26H,1-10,13-14,16H2,(H,25,28)/t18-,23+/m0/s1
• InChIKey: KBACKDWBFWWHPL-FDDCHVKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5H,6H,7H,8H,9H,10H-cyclohepta[b]indole-2-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5H,6H,7H,8H,9H,10H-cyclohepta[b]indole-2-carboxamide

Database IDs

• PubChem SID: 164282939
• PubChem CID: 71754170

CALCULATED PROPERTIES

• Acid pKa: 14.975259
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.88055366
• LogD (pH = 7.4): 2.2198997
• Log P: 4.2463374
• Molar Refractivity: 115.2168 cm^3
• Polarizability: 45.20599 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds