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

• ChemBase ID: 197910
• Molecular Formular: C29H27N3O4
• Molecular Mass: 481.54238
• Monoisotopic Mass: 481.20015636
• SMILES: N12[C@H](C(=O)N(CC2=O)Cc2c(OC)cccc2)Cc2c(C1c1ccc(cc1)OC)[nH]c1c2cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccccc1OC
• InChI: InChI=1S/C29H27N3O4/c1-35-20-13-11-18(12-14-20)28-27-22(21-8-4-5-9-23(21)30-27)15-24-29(34)31(17-26(33)32(24)28)16-19-7-3-6-10-25(19)36-2/h3-14,24,28,30H,15-17H2,1-2H3/t24-,28?/m0/s1
• InChIKey: VWNCNWHDAWVMDF-ZZDYIDRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-methoxyphenyl)-6-[(2-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
• IUPAC Traditional name: (8S)-2-(4-methoxyphenyl)-6-[(2-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: 164253820
• PubChem CID: 16399064

CALCULATED PROPERTIES

• Acid pKa: 15.169931
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4252374
• LogD (pH = 7.4): 3.4252374
• Log P: 3.4252374
• Molar Refractivity: 135.8537 cm^3
• Polarizability: 53.59487 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds