N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-[6-(benzyloxy)-1H-indol-1-yl]propanamide

• ChemBase ID: 227026
• Molecular Formular: C28H35N3O2
• Molecular Mass: 445.5964
• Monoisotopic Mass: 445.27292738
• SMILES: n1(c2c(cc1)ccc(c2)OCc1ccccc1)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(CCn1ccc2c1cc(OCc1ccccc1)cc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C28H35N3O2/c32-28(29-20-24-9-6-16-30-15-5-4-10-26(24)30)14-18-31-17-13-23-11-12-25(19-27(23)31)33-21-22-7-2-1-3-8-22/h1-3,7-8,11-13,17,19,24,26H,4-6,9-10,14-16,18,20-21H2,(H,29,32)/t24-,26+/m0/s1
• InChIKey: BTEVPHKFFANUBG-AZGAKELHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-[6-(benzyloxy)-1H-indol-1-yl]propanamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-[6-(benzyloxy)indol-1-yl]propanamide

Database IDs

• PubChem SID: 164282936
• PubChem CID: 71754167

CALCULATED PROPERTIES

• Acid pKa: 15.891772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0600854
• LogD (pH = 7.4): 2.3796694
• Log P: 4.433312
• Molar Refractivity: 132.6024 cm^3
• Polarizability: 52.904697 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds