N-[2-(3,4-dimethoxyphenyl)ethyl]-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: 216938
• Molecular Formular: C29H23N3O4
• Molecular Mass: 477.51062
• Monoisotopic Mass: 477.16885623
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCCc1cc(c(cc1)OC)OC)cccc3
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O
• InChI: InChI=1S/C29H23N3O4/c1-35-24-12-11-17(15-25(24)36-2)13-14-30-28(33)22-16-21-18-7-5-6-10-23(18)32-27(21)26(31-22)19-8-3-4-9-20(19)29(32)34/h3-12,15-16H,13-14H2,1-2H3,(H,30,33)
• InChIKey: RLJHLOFTWVXDLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-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-[2-(3,4-dimethoxyphenyl)ethyl]-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: 164272848
• PubChem CID: 16407098

CALCULATED PROPERTIES

• Acid pKa: 15.077935
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.264985
• LogD (pH = 7.4): 4.264985
• Log P: 4.264985
• Molar Refractivity: 135.8594 cm^3
• Polarizability: 55.467648 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds