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

• ChemBase ID: 200022
• Molecular Formular: C29H27N3O3
• Molecular Mass: 465.54298
• Monoisotopic Mass: 465.20524174
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1ccc(cc1)C)c1c([nH]3)cccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccc(cc1)C
• InChI: InChI=1S/C29H27N3O3/c1-18-10-12-19(13-11-18)16-31-17-26(33)32-25(29(31)34)15-23-22-8-3-4-9-24(22)30-27(23)28(32)20-6-5-7-21(14-20)35-2/h3-14,25,28,30H,15-17H2,1-2H3/t25-,28?/m0/s1
• InChIKey: UVIVUAQKUKUKOB-ALLRNTDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-methoxyphenyl)-6-[(4-methylphenyl)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
• IUPAC Traditional name: (8S)-2-(3-methoxyphenyl)-6-[(4-methylphenyl)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: 164255932
• PubChem CID: 16399538

CALCULATED PROPERTIES

• Acid pKa: 15.169898
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.09633
• LogD (pH = 7.4): 4.09633
• Log P: 4.09633
• Molar Refractivity: 134.4317 cm^3
• Polarizability: 52.85571 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds