(2S)-4-cyclopropyl-9-(4-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: 209713
• Molecular Formular: C25H25N3O3
• Molecular Mass: 415.4843
• Monoisotopic Mass: 415.18959168
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C1CC1)c1ccc(cc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)C1CC1
• InChI: InChI=1S/C25H25N3O3/c1-25-23-22(18-5-3-4-6-20(18)26-23)19(15-7-11-17(31-2)12-8-15)13-28(25)21(29)14-27(24(25)30)16-9-10-16/h3-8,11-12,16,19,26H,9-10,13-14H2,1-2H3/t19?,25-/m0/s1
• InChIKey: QRNKNSHIVHXWFE-BIAFCPFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-cyclopropyl-9-(4-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-cyclopropyl-9-(4-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: 164265623
• PubChem CID: 16402915

CALCULATED PROPERTIES

• Acid pKa: 14.902278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4713027
• LogD (pH = 7.4): 2.4713025
• Log P: 2.4713027
• Molar Refractivity: 116.9862 cm^3
• Polarizability: 46.280087 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