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

• ChemBase ID: 201835
• Molecular Formular: C30H27N3O4
• Molecular Mass: 493.55308
• Monoisotopic Mass: 493.20015636
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C(C)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C30H27N3O4/c1-17(2)18-12-14-19(15-13-18)27-26-22(20-8-4-6-10-23(20)31-26)16-25-28(34)33(30(36)32(25)27)24-11-7-5-9-21(24)29(35)37-3/h4-15,17,25,27,31H,16H2,1-3H3/t25-,27?/m0/s1
• InChIKey: BQAYHSCPQPCYDP-PVCWFJFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-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-(4-isopropylphenyl)-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: 164257745
• PubChem CID: 16399943

CALCULATED PROPERTIES

• Acid pKa: 12.919165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.6828976
• LogD (pH = 7.4): 5.682896
• Log P: 5.6828976
• Molar Refractivity: 139.7475 cm^3
• Polarizability: 54.726955 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds