(8S)-2-(3-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: 202430
• Molecular Formular: C30H29N3O3
• Molecular Mass: 479.56956
• Monoisotopic Mass: 479.2208918
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCc1ccccc1)c1c([nH]3)cccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCCc1ccccc1
• InChI: InChI=1S/C30H29N3O3/c1-36-22-13-7-12-21(17-22)29-28-24(23-14-5-6-15-25(23)31-28)18-26-30(35)32(19-27(34)33(26)29)16-8-11-20-9-3-2-4-10-20/h2-7,9-10,12-15,17,26,29,31H,8,11,16,18-19H2,1H3/t26-,29?/m0/s1
• InChIKey: OWGFMPNXCJNULH-QUWDGAPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-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-(3-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: 164258340
• PubChem CID: 16400152

CALCULATED PROPERTIES

• Acid pKa: 15.169911
• 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: 54.781883 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