N-(3-methoxyphenyl)-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: 217412
• Molecular Formular: C26H17N3O3
• Molecular Mass: 419.43148
• Monoisotopic Mass: 419.12699142
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)Nc1cc(OC)ccc1)cccc3
• Canonical SMILES: COc1cccc(c1)NC(=O)c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O
• InChI: InChI=1S/C26H17N3O3/c1-32-16-8-6-7-15(13-16)27-25(30)21-14-20-17-9-4-5-12-22(17)29-24(20)23(28-21)18-10-2-3-11-19(18)26(29)31/h2-14H,1H3,(H,27,30)
• InChIKey: PAOLSGIBVODOIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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: 164273322
• PubChem CID: 16407452

CALCULATED PROPERTIES

• Acid pKa: 10.778711
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4270883
• LogD (pH = 7.4): 4.426918
• Log P: 4.4270906
• Molar Refractivity: 121.587 cm^3
• Polarizability: 49.486378 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds