(8S)-6-[(4-methoxyphenyl)methyl]-2-[4-(propan-2-yl)phenyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 198045
• Molecular Formular: C31H31N3O3
• Molecular Mass: 493.59614
• Monoisotopic Mass: 493.23654187
• SMILES: N12[C@H](C(=O)N(CC2=O)Cc2ccc(cc2)OC)Cc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• Canonical SMILES: COc1ccc(cc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C31H31N3O3/c1-19(2)21-10-12-22(13-11-21)30-29-25(24-6-4-5-7-26(24)32-29)16-27-31(36)33(18-28(35)34(27)30)17-20-8-14-23(37-3)15-9-20/h4-15,19,27,30,32H,16-18H2,1-3H3/t27-,30?/m0/s1
• InChIKey: NOFPMOQTZWVSEN-CEBUJLNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(4-methoxyphenyl)methyl]-2-[4-(propan-2-yl)phenyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-2-(4-isopropylphenyl)-6-[(4-methoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164253955
• PubChem CID: 16399088

CALCULATED PROPERTIES

• Acid pKa: 15.169932
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.827918
• LogD (pH = 7.4): 4.827918
• Log P: 4.827918
• Molar Refractivity: 143.5813 cm^3
• Polarizability: 56.54372 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds