N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-3,6-dichloropyridine-2-carboxamide

• ChemBase ID: 227361
• Molecular Formular: C23H26Cl2N4O2
• Molecular Mass: 461.38414
• Monoisotopic Mass: 460.14328145
• SMILES: c1(C(=O)Nc2ccc(C(=O)NC[C@H]3[C@@H]4N(CCC3)CCCC4)cc2)nc(ccc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(n1)C(=O)Nc1ccc(cc1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)Cl
• InChI: InChI=1S/C23H26Cl2N4O2/c24-18-10-11-20(25)28-21(18)23(31)27-17-8-6-15(7-9-17)22(30)26-14-16-4-3-13-29-12-2-1-5-19(16)29/h6-11,16,19H,1-5,12-14H2,(H,26,30)(H,27,31)/t16-,19+/m0/s1
• InChIKey: MKFJWLKOAYMVFQ-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-3,6-dichloropyridine-2-carboxamide
• IUPAC Traditional name: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-3,6-dichloropyridine-2-carboxamide

Database IDs

• PubChem SID: 164283271
• PubChem CID: 71754491

CALCULATED PROPERTIES

• Acid pKa: 10.058902
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.80792016
• LogD (pH = 7.4): 2.1428297
• Log P: 3.7620602
• Molar Refractivity: 125.6911 cm^3
• Polarizability: 47.224304 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds