(15S)-13-(4-ethoxyphenyl)-10-[4-(propan-2-yl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 207247
• Molecular Formular: C30H29N3O3
• Molecular Mass: 479.56956
• Monoisotopic Mass: 479.2208918
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)N1C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C30H29N3O3/c1-4-36-22-15-13-21(14-16-22)32-29(34)26-17-24-23-7-5-6-8-25(23)31-27(24)28(33(26)30(32)35)20-11-9-19(10-12-20)18(2)3/h5-16,18,26,28,31H,4,17H2,1-3H3/t26-,28?/m0/s1
• InChIKey: LWDSZVGQOICUEN-QODXOHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-(4-ethoxyphenyl)-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-tetraene-12,14-dione
• IUPAC Traditional name: (15S)-13-(4-ethoxyphenyl)-10-(4-isopropylphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

Database IDs

• PubChem SID: 164263157
• PubChem CID: 16401802

CALCULATED PROPERTIES

• Acid pKa: 12.928363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.878557
• LogD (pH = 7.4): 5.878556
• Log P: 5.878557
• Molar Refractivity: 138.934 cm^3
• Polarizability: 54.68182 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds