(2S)-4-[(4-chlorophenyl)methyl]-9-(2,3-dimethoxyphenyl)-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: 210115
• Molecular Formular: C30H28ClN3O4
• Molecular Mass: 530.01402
• Monoisotopic Mass: 529.17683407
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1ccc(Cl)cc1)c1c(c(OC)ccc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1c(OC)cccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C30H28ClN3O4/c1-30-28-26(21-7-4-5-9-23(21)32-28)22(20-8-6-10-24(37-2)27(20)38-3)16-34(30)25(35)17-33(29(30)36)15-18-11-13-19(31)14-12-18/h4-14,22,32H,15-17H2,1-3H3/t22?,30-/m0/s1
• InChIKey: VOBOGMVNGDHOOP-YBJSGSKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[(4-chlorophenyl)methyl]-9-(2,3-dimethoxyphenyl)-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-[(4-chlorophenyl)methyl]-9-(2,3-dimethoxyphenyl)-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: 164266025
• PubChem CID: 16403128

CALCULATED PROPERTIES

• Acid pKa: 14.90111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1765847
• LogD (pH = 7.4): 4.1765847
• Log P: 4.1765847
• Molar Refractivity: 145.6556 cm^3
• Polarizability: 57.294106 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds