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

• ChemBase ID: 203642
• Molecular Formular: C26H27N3O3
• Molecular Mass: 429.51088
• Monoisotopic Mass: 429.20524174
• SMILES: N12[C@H](C(=O)N(CC1=O)C1CCCC1)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCCC1
• InChI: InChI=1S/C26H27N3O3/c1-32-18-12-10-16(11-13-18)25-24-20(19-8-4-5-9-21(19)27-24)14-22-26(31)28(15-23(30)29(22)25)17-6-2-3-7-17/h4-5,8-13,17,22,25,27H,2-3,6-7,14-15H2,1H3/t22-,25?/m0/s1
• InChIKey: SDAVSHBEXSOEJO-XADRRFQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cyclopentyl-2-(4-methoxyphenyl)-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)-6-cyclopentyl-2-(4-methoxyphenyl)-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: 164259552
• PubChem CID: 16400842

CALCULATED PROPERTIES

• Acid pKa: 15.169935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2131374
• LogD (pH = 7.4): 3.2131374
• Log P: 3.2131374
• Molar Refractivity: 121.1911 cm^3
• Polarizability: 48.122654 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds