N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-4-(2,5-dioxopyrrolidin-1-yl)benzamide

• ChemBase ID: 227634
• Molecular Formular: C28H32N4O4
• Molecular Mass: 488.57808
• Monoisotopic Mass: 488.24235552
• SMILES: N1(C(=O)CCC1=O)c1ccc(C(=O)Nc2ccc(C(=O)NC[C@H]3[C@@H]4N(CCC3)CCCC4)cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)c1ccc(cc1)N1C(=O)CCC1=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C28H32N4O4/c33-25-14-15-26(34)32(25)23-12-8-20(9-13-23)28(36)30-22-10-6-19(7-11-22)27(35)29-18-21-4-3-17-31-16-2-1-5-24(21)31/h6-13,21,24H,1-5,14-18H2,(H,29,35)(H,30,36)/t21-,24+/m0/s1
• InChIKey: GVXSREFKHRCEHX-XUZZJYLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-4-(2,5-dioxopyrrolidin-1-yl)benzamide
• IUPAC Traditional name: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-4-(2,5-dioxopyrrolidin-1-yl)benzamide

Database IDs

• PubChem SID: 164283544
• PubChem CID: 71754758

CALCULATED PROPERTIES

• Acid pKa: 11.327614
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8744243
• LogD (pH = 7.4): 0.4594245
• Log P: 2.3676567
• Molar Refractivity: 138.4468 cm^3
• Polarizability: 52.162876 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds