(2S)-4-cyclopentyl-9-(4-ethylphenyl)-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: 210794
• Molecular Formular: C28H31N3O2
• Molecular Mass: 441.56464
• Monoisotopic Mass: 441.24162725
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C1CCCC1)c1ccc(cc1)CC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)C1CCCC1
• InChI: InChI=1S/C28H31N3O2/c1-3-18-12-14-19(15-13-18)22-16-31-24(32)17-30(20-8-4-5-9-20)27(33)28(31,2)26-25(22)21-10-6-7-11-23(21)29-26/h6-7,10-15,20,22,29H,3-5,8-9,16-17H2,1-2H3/t22?,28-/m0/s1
• InChIKey: URJUEIZDCMMAJU-WNWQKLGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-cyclopentyl-9-(4-ethylphenyl)-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-(4-ethylphenyl)-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: 164266704
• PubChem CID: 16403492

CALCULATED PROPERTIES

• Acid pKa: 14.902279
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4761014
• LogD (pH = 7.4): 4.4761014
• Log P: 4.4761014
• Molar Refractivity: 129.3672 cm^3
• Polarizability: 51.074364 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds