(11S)-N-[(3,4-dimethoxyphenyl)methyl]-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: 210988
• Molecular Formular: C28H25N3O4
• Molecular Mass: 467.5158
• Monoisotopic Mass: 467.1845063
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NCc2cc(c(cc2)OC)OC)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: COc1cc(CNC(=O)[C@@H]2Cc3c(C4N2C(=O)c2c4cccc2)[nH]c2c3cccc2)ccc1OC
• InChI: InChI=1S/C28H25N3O4/c1-34-23-12-11-16(13-24(23)35-2)15-29-27(32)22-14-20-17-7-5-6-10-21(17)30-25(20)26-18-8-3-4-9-19(18)28(33)31(22)26/h3-13,22,26,30H,14-15H2,1-2H3,(H,29,32)/t22-,26?/m0/s1
• InChIKey: PSOFKDCSPZESBL-CHQVSRGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S)-N-[(3,4-dimethoxyphenyl)methyl]-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-[(3,4-dimethoxyphenyl)methyl]-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: 164266898
• PubChem CID: 16403593

CALCULATED PROPERTIES

• Acid pKa: 14.055191
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.381161
• LogD (pH = 7.4): 3.381161
• Log P: 3.381161
• Molar Refractivity: 132.1286 cm^3
• Polarizability: 51.53101 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds