(1r,4r)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[(4-oxo-3,4-dihydroquinazolin-3-yl)methyl]cyclohexane-1-carboxamide

• ChemBase ID: 227284
• Molecular Formular: C26H36N4O2
• Molecular Mass: 436.58964
• Monoisotopic Mass: 436.28382641
• SMILES: n1(c(=O)c2c(nc1)cccc2)C[C@H]1CC[C@H](C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)CC1
• Canonical SMILES: O=C([C@@H]1CC[C@H](CC1)Cn1cnc2c(c1=O)cccc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C26H36N4O2/c31-25(27-16-21-6-5-15-29-14-4-3-9-24(21)29)20-12-10-19(11-13-20)17-30-18-28-23-8-2-1-7-22(23)26(30)32/h1-2,7-8,18-21,24H,3-6,9-17H2,(H,27,31)/t19-,20-,21-,24+/m0/s1
• InChIKey: MDRVZJZQLWPFPS-IBPRQYQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[(4-oxo-3,4-dihydroquinazolin-3-yl)methyl]cyclohexane-1-carboxamide
• IUPAC Traditional name: (1r,4r)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[(4-oxoquinazolin-3-yl)methyl]cyclohexane-1-carboxamide

Database IDs

• PubChem SID: 164283194
• PubChem CID: 71754414

CALCULATED PROPERTIES

• Acid pKa: 15.595394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23304841
• LogD (pH = 7.4): 1.0876194
• Log P: 3.141276
• Molar Refractivity: 128.4824 cm^3
• Polarizability: 48.67665 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds