N-(2H-1,3-benzodioxol-5-ylmethyl)-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: 216863
• Molecular Formular: C27H17N3O4
• Molecular Mass: 447.44158
• Monoisotopic Mass: 447.12190604
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCc1cc2c(OCO2)cc1)cccc3
• Canonical SMILES: O=C(c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H17N3O4/c31-26(28-13-15-9-10-22-23(11-15)34-14-33-22)20-12-19-16-5-3-4-8-21(16)30-25(19)24(29-20)17-6-1-2-7-18(17)27(30)32/h1-12H,13-14H2,(H,28,31)
• InChIKey: KJVBBTARWAXPHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-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-(2H-1,3-benzodioxol-5-ylmethyl)-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: 164272773
• PubChem CID: 16407043

CALCULATED PROPERTIES

• Acid pKa: 15.055133
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9148998
• LogD (pH = 7.4): 3.9148998
• Log P: 3.9149
• Molar Refractivity: 123.9449 cm^3
• Polarizability: 51.031063 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds