(11S)-N-cyclopentyl-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: 211058
• Molecular Formular: C24H23N3O2
• Molecular Mass: 385.45832
• Monoisotopic Mass: 385.17902699
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NC2CCCC2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)NC1CCCC1
• InChI: InChI=1S/C24H23N3O2/c28-23(25-14-7-1-2-8-14)20-13-18-15-9-5-6-12-19(15)26-21(18)22-16-10-3-4-11-17(16)24(29)27(20)22/h3-6,9-12,14,20,22,26H,1-2,7-8,13H2,(H,25,28)/t20-,22?/m0/s1
• InChIKey: UFQZCXCQGCZSQD-AIBWNMTMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S)-N-cyclopentyl-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-cyclopentyl-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: 164266968
• PubChem CID: 16403635

CALCULATED PROPERTIES

• Acid pKa: 14.089623
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3267322
• LogD (pH = 7.4): 3.3267322
• Log P: 3.3267322
• Molar Refractivity: 111.0028 cm^3
• Polarizability: 43.549316 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