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

• ChemBase ID: 203769
• Molecular Formular: C30H29N3O3
• Molecular Mass: 479.56956
• Monoisotopic Mass: 479.2208918
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCc2ccccc2)Cc2c(C1c1ccc(cc1)OC)[nH]c1c2cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCCc1ccccc1
• InChI: InChI=1S/C30H29N3O3/c1-36-22-15-13-21(14-16-22)29-28-24(23-11-5-6-12-25(23)31-28)18-26-30(35)32(19-27(34)33(26)29)17-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-16,26,29,31H,7,10,17-19H2,1H3/t26-,29?/m0/s1
• InChIKey: FOSBKXCTEXKVKY-QUWDGAPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-methoxyphenyl)-6-(3-phenylpropyl)-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-(3-phenylpropyl)-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: 164259679
• PubChem CID: 16400922

CALCULATED PROPERTIES

• Acid pKa: 15.169946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3161387
• LogD (pH = 7.4): 4.3161387
• Log P: 4.3161387
• Molar Refractivity: 138.7465 cm^3
• Polarizability: 54.781845 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds