(2S)-4-[(3,4-dichlorophenyl)methyl]-9-(2-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: 208315
• Molecular Formular: C29H25Cl2N3O3
• Molecular Mass: 534.4331
• Monoisotopic Mass: 533.12729704
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1cc(c(cc1)Cl)Cl)c1c(OC)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C29H25Cl2N3O3/c1-29-27-26(19-8-3-5-9-23(19)32-27)20(18-7-4-6-10-24(18)37-2)15-34(29)25(35)16-33(28(29)36)14-17-11-12-21(30)22(31)13-17/h3-13,20,32H,14-16H2,1-2H3/t20?,29-/m0/s1
• InChIKey: KRJRDQPGLMSTPL-PRTIIRGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[(3,4-dichlorophenyl)methyl]-9-(2-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-[(3,4-dichlorophenyl)methyl]-9-(2-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: 164264225
• PubChem CID: 16402188

CALCULATED PROPERTIES

• Acid pKa: 14.90113
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9383006
• LogD (pH = 7.4): 4.9383006
• Log P: 4.9383006
• Molar Refractivity: 143.9972 cm^3
• Polarizability: 56.67357 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds