N-cyclopropyl-16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxamide

• ChemBase ID: 217158
• Molecular Formular: C24H19N3O4
• Molecular Mass: 413.42536
• Monoisotopic Mass: 413.1375561
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NC1CC1)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nc(cc3c2c1cccc2)C(=O)NC1CC1
• InChI: InChI=1S/C24H19N3O4/c1-30-18-10-9-14-19(22(18)31-2)24(29)27-17-6-4-3-5-13(17)15-11-16(26-20(14)21(15)27)23(28)25-12-7-8-12/h3-6,9-12H,7-8H2,1-2H3,(H,25,28)
• InChIKey: ZQASODURFLGRSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxamide
• IUPAC Traditional name: N-cyclopropyl-16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxamide

Database IDs

• PubChem SID: 164273068
• PubChem CID: 8016554

CALCULATED PROPERTIES

• Acid pKa: 15.173786
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7174153
• LogD (pH = 7.4): 2.7174153
• Log P: 2.7174153
• Molar Refractivity: 113.703 cm^3
• Polarizability: 46.950356 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds