N-[3-(1-methyl-1H-imidazole-2-carbonyl)phenyl]-N'-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]ethanediamide

• ChemBase ID: 224370
• Molecular Formular: C23H29N5O3
• Molecular Mass: 423.50806
• Monoisotopic Mass: 423.22703981
• SMILES: c1(C(=O)c2cc(NC(=O)C(=O)NC[C@H]3C4N(CCC3)CCCC4)ccc2)n(ccn1)C
• Canonical SMILES: O=C(C(=O)Nc1cccc(c1)C(=O)c1nccn1C)NC[C@@H]1CCCN2C1CCCC2
• InChI: InChI=1S/C23H29N5O3/c1-27-13-10-24-21(27)20(29)16-6-4-8-18(14-16)26-23(31)22(30)25-15-17-7-5-12-28-11-3-2-9-19(17)28/h4,6,8,10,13-14,17,19H,2-3,5,7,9,11-12,15H2,1H3,(H,25,30)(H,26,31)/t17-,19?/m0/s1
• InChIKey: JOLWOGOITWIEIO-KKFHFHRHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1-methyl-1H-imidazole-2-carbonyl)phenyl]-N'-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]ethanediamide
• IUPAC Traditional name: N-[3-(1-methylimidazole-2-carbonyl)phenyl]-N'-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]ethanediamide

Database IDs

• PubChem SID: 164280280
• PubChem CID: 51052327

CALCULATED PROPERTIES

• Acid pKa: 11.073294
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4290239
• LogD (pH = 7.4): -0.11801398
• Log P: 1.8148633
• Molar Refractivity: 119.3215 cm^3
• Polarizability: 45.14462 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds