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

• ChemBase ID: 210837
• Molecular Formular: C25H25N3O2
• Molecular Mass: 399.4849
• Monoisotopic Mass: 399.19467706
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C1CC1)c1ccc(cc1)C)c1c([nH]3)cccc1)C
• Canonical SMILES: Cc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)C1CC1
• InChI: InChI=1S/C25H25N3O2/c1-15-7-9-16(10-8-15)19-13-28-21(29)14-27(17-11-12-17)24(30)25(28,2)23-22(19)18-5-3-4-6-20(18)26-23/h3-10,17,19,26H,11-14H2,1-2H3/t19?,25-/m0/s1
• InChIKey: RESOVXZAEZCWDE-BIAFCPFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-cyclopropyl-2-methyl-9-(4-methylphenyl)-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-2-methyl-9-(4-methylphenyl)-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: 164266747
• PubChem CID: 16403513

CALCULATED PROPERTIES

• Acid pKa: 14.902279
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1423953
• LogD (pH = 7.4): 3.1423953
• Log P: 3.1423953
• Molar Refractivity: 115.5642 cm^3
• Polarizability: 45.540344 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (3:1)
• Classification: Derivatives & analogs of Natural Compounds