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

• ChemBase ID: 199805
• Molecular Formular: C26H27N3O3
• Molecular Mass: 429.51088
• Monoisotopic Mass: 429.20524174
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCCC1)c1c([nH]3)cccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCCC1
• InChI: InChI=1S/C26H27N3O3/c1-32-18-10-6-7-16(13-18)25-24-20(19-11-4-5-12-21(19)27-24)14-22-26(31)28(15-23(30)29(22)25)17-8-2-3-9-17/h4-7,10-13,17,22,25,27H,2-3,8-9,14-15H2,1H3/t22-,25?/m0/s1
• InChIKey: APWUDJAWEKHNEF-XADRRFQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cyclopentyl-2-(3-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-(3-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: 164255715
• PubChem CID: 16399484

CALCULATED PROPERTIES

• Acid pKa: 15.169902
• 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: 48.122692 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