N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-benzamidobenzamide

• ChemBase ID: 227504
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: C(=O)(Nc1ccc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C24H29N3O2/c28-23(25-17-20-9-6-16-27-15-5-4-10-22(20)27)19-11-13-21(14-12-19)26-24(29)18-7-2-1-3-8-18/h1-3,7-8,11-14,20,22H,4-6,9-10,15-17H2,(H,25,28)(H,26,29)/t20-,22+/m0/s1
• InChIKey: MMDNYTWXTVQCBE-RBBKRZOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-benzamidobenzamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-benzamidobenzamide

Database IDs

• PubChem SID: 164283414
• PubChem CID: 71754634

CALCULATED PROPERTIES

• Acid pKa: 11.431777
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.21065225
• LogD (pH = 7.4): 1.5444944
• Log P: 3.4567711
• Molar Refractivity: 117.5491 cm^3
• Polarizability: 44.254696 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds