(11S)-N-cyclohexyl-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

• ChemBase ID: 212433
• Molecular Formular: C25H25N3O2
• Molecular Mass: 399.4849
• Monoisotopic Mass: 399.19467706
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NC2CCCCC2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)NC1CCCCC1
• InChI: InChI=1S/C25H25N3O2/c29-24(26-15-8-2-1-3-9-15)21-14-19-16-10-6-7-13-20(16)27-22(19)23-17-11-4-5-12-18(17)25(30)28(21)23/h4-7,10-13,15,21,23,27H,1-3,8-9,14H2,(H,26,29)/t21-,23?/m0/s1
• InChIKey: HXVRWQIBTABCIW-BBQAJUCSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S)-N-cyclohexyl-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
• IUPAC Traditional name: (11S)-N-cyclohexyl-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

Database IDs

• PubChem SID: 164268343
• PubChem CID: 16404455

CALCULATED PROPERTIES

• Acid pKa: 14.09259
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7713008
• LogD (pH = 7.4): 3.7713008
• Log P: 3.771301
• Molar Refractivity: 115.6038 cm^3
• Polarizability: 45.393734 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds