(2S)-4-cyclopentyl-9-(2-methoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 208002
• Molecular Formular: C27H29N3O3
• Molecular Mass: 443.53746
• Monoisotopic Mass: 443.2208918
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C1CCCC1)c1c(OC)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)C1CCCC1
• InChI: InChI=1S/C27H29N3O3/c1-27-25-24(19-12-5-7-13-21(19)28-25)20(18-11-6-8-14-22(18)33-2)15-30(27)23(31)16-29(26(27)32)17-9-3-4-10-17/h5-8,11-14,17,20,28H,3-4,9-10,15-16H2,1-2H3/t20?,27-/m0/s1
• InChIKey: ZBUCLSJXJXDPSM-OHMHCFLMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-cyclopentyl-9-(2-methoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-4-cyclopentyl-9-(2-methoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164263912
• PubChem CID: 16402026

CALCULATED PROPERTIES

• Acid pKa: 14.90113
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.36044
• LogD (pH = 7.4): 3.36044
• Log P: 3.36044
• Molar Refractivity: 126.1882 cm^3
• Polarizability: 49.967247 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