(2S)-4-cyclopentyl-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: 190684
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: [C@@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)C1CCCC1)C
• Canonical SMILES: O=C1CN(C2CCCC2)C(=O)[C@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H23N3O2/c1-20-18-15(14-8-4-5-9-16(14)21-18)10-11-23(20)17(24)12-22(19(20)25)13-6-2-3-7-13/h4-5,8-9,13,21H,2-3,6-7,10-12H2,1H3/t20-/m0/s1
• InChIKey: YQQXFJHMACXKFT-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-cyclopentyl-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-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: 164246594
• PubChem CID: 7079316

CALCULATED PROPERTIES

• Acid pKa: 15.005489
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0193343
• LogD (pH = 7.4): 2.0193343
• Log P: 2.0193343
• Molar Refractivity: 95.1584 cm^3
• Polarizability: 37.852947 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds