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

• ChemBase ID: 213038
• Molecular Formular: C27H21N3O5
• Molecular Mass: 467.47274
• Monoisotopic Mass: 467.14812079
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1ccc(C(=O)O)cc1
• Canonical SMILES: COc1ccc(cc1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C27H21N3O5/c1-35-18-12-8-15(9-13-18)24-23-20(19-4-2-3-5-21(19)28-23)14-22-25(31)29(27(34)30(22)24)17-10-6-16(7-11-17)26(32)33/h2-13,22,24,28H,14H2,1H3,(H,32,33)/t22-,24?/m0/s1
• InChIKey: KNQQDZSJTJASFL-OWJIYDKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(15S)-10-(4-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]benzoic acid
• IUPAC Traditional name: 4-[(15S)-10-(4-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]benzoic acid

Database IDs

• PubChem SID: 164268948
• PubChem CID: 16404815

CALCULATED PROPERTIES

• Acid pKa: 4.0010037
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4258049
• LogD (pH = 7.4): 0.7758277
• Log P: 3.934323
• Molar Refractivity: 127.2508 cm^3
• Polarizability: 49.69774 Å^3
• Polar Surface Area: 102.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds