methyl 2-[(15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate

• ChemBase ID: 206886
• Molecular Formular: C28H23N3O5
• Molecular Mass: 481.49932
• Monoisotopic Mass: 481.16377085
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1c(C(=O)OC)cccc1
• Canonical SMILES: COc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)OC
• InChI: InChI=1S/C28H23N3O5/c1-35-17-9-7-8-16(14-17)25-24-20(18-10-3-5-12-21(18)29-24)15-23-26(32)31(28(34)30(23)25)22-13-6-4-11-19(22)27(33)36-2/h3-14,23,25,29H,15H2,1-2H3/t23-,25?/m0/s1
• InChIKey: GMLROMJNDMVNMR-LFQPHHBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(15S)-10-(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-13-yl]benzoate
• IUPAC Traditional name: methyl 2-[(15S)-10-(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-13-yl]benzoate

Database IDs

• PubChem SID: 164262796
• PubChem CID: 16401715

CALCULATED PROPERTIES

• Acid pKa: 12.919157
• 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: 51.79398 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