methyl 4-[(15S)-13-(3-methoxyphenyl)-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: 196262
• Molecular Formular: C28H23N3O5
• Molecular Mass: 481.49932
• Monoisotopic Mass: 481.16377085
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(C(=O)OC)cc2)[nH]c2c1cccc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C(=O)OC)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C28H23N3O5/c1-35-19-7-5-6-18(14-19)30-26(32)23-15-21-20-8-3-4-9-22(20)29-24(21)25(31(23)28(30)34)16-10-12-17(13-11-16)27(33)36-2/h3-14,23,25,29H,15H2,1-2H3/t23-,25?/m0/s1
• InChIKey: VTLYJQOBPFOPKG-LFQPHHBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(15S)-13-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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: 164252172
• PubChem CID: 16398743

CALCULATED PROPERTIES

• Acid pKa: 12.925806
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.280217
• LogD (pH = 7.4): 4.2802157
• Log P: 4.280217
• Molar Refractivity: 132.0199 cm^3
• Polarizability: 51.79125 Å^3
• Polar Surface Area: 91.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds