(11S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-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: 212757
• Molecular Formular: C29H27N3O4
• Molecular Mass: 481.54238
• Monoisotopic Mass: 481.20015636
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NCCc2cc(c(cc2)OC)OC)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: COc1cc(CCNC(=O)[C@@H]2Cc3c(C4N2C(=O)c2c4cccc2)[nH]c2c3cccc2)ccc1OC
• InChI: InChI=1S/C29H27N3O4/c1-35-24-12-11-17(15-25(24)36-2)13-14-30-28(33)23-16-21-18-7-5-6-10-22(18)31-26(21)27-19-8-3-4-9-20(19)29(34)32(23)27/h3-12,15,23,27,31H,13-14,16H2,1-2H3,(H,30,33)/t23-,27?/m0/s1
• InChIKey: IVTJVYKVZBURTB-DCCUJTHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-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-[2-(3,4-dimethoxyphenyl)ethyl]-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: 164268667
• PubChem CID: 16404641

CALCULATED PROPERTIES

• Acid pKa: 14.08049
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6698222
• LogD (pH = 7.4): 3.6698222
• Log P: 3.6698222
• Molar Refractivity: 136.8836 cm^3
• Polarizability: 53.376045 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds