N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[5-(benzyloxy)-1H-indol-1-yl]acetamide

• ChemBase ID: 227167
• Molecular Formular: C27H33N3O2
• Molecular Mass: 431.56982
• Monoisotopic Mass: 431.25727731
• SMILES: n1(c2c(cc1)cc(OCc1ccccc1)cc2)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(Cn1ccc2c1ccc(c2)OCc1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C27H33N3O2/c31-27(28-18-23-9-6-15-29-14-5-4-10-25(23)29)19-30-16-13-22-17-24(11-12-26(22)30)32-20-21-7-2-1-3-8-21/h1-3,7-8,11-13,16-17,23,25H,4-6,9-10,14-15,18-20H2,(H,28,31)/t23-,25+/m0/s1
• InChIKey: PWTXOOFLGULREE-UKILVPOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[5-(benzyloxy)-1H-indol-1-yl]acetamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[5-(benzyloxy)indol-1-yl]acetamide

Database IDs

• PubChem SID: 164283077
• PubChem CID: 71754299

CALCULATED PROPERTIES

• Acid pKa: 15.564748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8230729
• LogD (pH = 7.4): 2.1426568
• Log P: 4.196299
• Molar Refractivity: 127.903 cm^3
• Polarizability: 51.058582 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds