methyl 4-[(15S)-13-(2,4-dimethoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzoate

• ChemBase ID: 195760
• Molecular Formular: C29H25N3O6
• Molecular Mass: 511.5253
• Monoisotopic Mass: 511.17433554
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(C(=O)OC)cc2)[nH]c2c1cccc2)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C(=O)OC)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C29H25N3O6/c1-36-18-12-13-22(24(14-18)37-2)32-27(33)23-15-20-19-6-4-5-7-21(19)30-25(20)26(31(23)29(32)35)16-8-10-17(11-9-16)28(34)38-3/h4-14,23,26,30H,15H2,1-3H3/t23-,26?/m0/s1
• InChIKey: LQBUSAPQVJLWCH-ZZHFZYNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(15S)-13-(2,4-dimethoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-10-yl]benzoate
• IUPAC Traditional name: methyl 4-[(15S)-13-(2,4-dimethoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-10-yl]benzoate

Database IDs

• PubChem SID: 164251670
• PubChem CID: 16398648

CALCULATED PROPERTIES

• Acid pKa: 12.917545
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1225457
• LogD (pH = 7.4): 4.1225443
• Log P: 4.1225457
• Molar Refractivity: 138.4831 cm^3
• Polarizability: 54.314865 Å^3
• Polar Surface Area: 101.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds