N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-N'-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]ethanediamide

• ChemBase ID: 224341
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)NC(=O)C(=O)NC[C@H]1C2N(CCC1)CCCC2)C
• Canonical SMILES: O=C(C(=O)NC[C@@H]1CCCN2C1CCCC2)Nc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C21H29N5O3/c1-24-17-9-8-15(12-18(17)25(2)21(24)29)23-20(28)19(27)22-13-14-6-5-11-26-10-4-3-7-16(14)26/h8-9,12,14,16H,3-7,10-11,13H2,1-2H3,(H,22,27)(H,23,28)/t14-,16?/m0/s1
• InChIKey: PAKRAJGTEFCNCF-LBAUFKAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-N'-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]ethanediamide
• IUPAC Traditional name: N-(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)-N'-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]ethanediamide

Database IDs

• PubChem SID: 164280251
• PubChem CID: 51052306

CALCULATED PROPERTIES

• Acid pKa: 11.176377
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0931628
• LogD (pH = 7.4): -0.7978033
• Log P: 1.1421678
• Molar Refractivity: 111.5859 cm^3
• Polarizability: 42.03966 Å^3
• Polar Surface Area: 84.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds