(8S)-2-(2,5-dimethoxyphenyl)-6-(1-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 200701
• Molecular Formular: C30H29N3O4
• Molecular Mass: 495.56896
• Monoisotopic Mass: 495.21580642
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C(c1ccccc1)C)c1c([nH]3)cccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C(c1ccccc1)C)OC
• InChI: InChI=1S/C30H29N3O4/c1-18(19-9-5-4-6-10-19)32-17-27(34)33-25(30(32)35)16-22-21-11-7-8-12-24(21)31-28(22)29(33)23-15-20(36-2)13-14-26(23)37-3/h4-15,18,25,29,31H,16-17H2,1-3H3/t18?,25-,29?/m0/s1
• InChIKey: UOURHJKQAAHHLX-DROQLYMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2,5-dimethoxyphenyl)-6-(1-phenylethyl)-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-(2,5-dimethoxyphenyl)-6-(1-phenylethyl)-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: 164256611
• PubChem CID: 16399696

CALCULATED PROPERTIES

• Acid pKa: 15.167728
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8418124
• LogD (pH = 7.4): 3.8418124
• Log P: 3.8418124
• Molar Refractivity: 140.2725 cm^3
• Polarizability: 55.437557 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