N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(2-oxo-2H-chromen-3-yl)benzamide

• ChemBase ID: 227122
• Molecular Formular: C26H28N2O3
• Molecular Mass: 416.51212
• Monoisotopic Mass: 416.20999277
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1ccc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc2ccccc2oc1=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C26H28N2O3/c29-25(27-17-21-7-5-15-28-14-4-3-8-23(21)28)19-12-10-18(11-13-19)22-16-20-6-1-2-9-24(20)31-26(22)30/h1-2,6,9-13,16,21,23H,3-5,7-8,14-15,17H2,(H,27,29)/t21-,23+/m0/s1
• InChIKey: IFBCSZDQJPTZEC-JTHBVZDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(2-oxo-2H-chromen-3-yl)benzamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(2-oxochromen-3-yl)benzamide

Database IDs

• PubChem SID: 164283032
• PubChem CID: 71754259

CALCULATED PROPERTIES

• Acid pKa: 14.621851
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6005024
• LogD (pH = 7.4): 1.9434919
• Log P: 3.9648607
• Molar Refractivity: 121.9583 cm^3
• Polarizability: 46.674503 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds