(2S)-4-[(3,4-dichlorophenyl)methyl]-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-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: 212880
• Molecular Formular: C32H31Cl2N3O4
• Molecular Mass: 592.51224
• Monoisotopic Mass: 591.16916185
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1cc(c(cc1)Cl)Cl)c1cc(c(OC(C)C)cc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1cc(ccc1OC(C)C)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C32H31Cl2N3O4/c1-18(2)41-26-12-10-20(14-27(26)40-4)22-16-37-28(38)17-36(15-19-9-11-23(33)24(34)13-19)31(39)32(37,3)30-29(22)21-7-5-6-8-25(21)35-30/h5-14,18,22,35H,15-17H2,1-4H3/t22?,32-/m0/s1
• InChIKey: SYKJSTGHSQAXLV-LKYSYNKGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[(3,4-dichlorophenyl)methyl]-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-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-(4-isopropoxy-3-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: 164268790
• PubChem CID: 16404721

CALCULATED PROPERTIES

• Acid pKa: 14.90226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.5540123
• LogD (pH = 7.4): 5.5540123
• Log P: 5.5540123
• Molar Refractivity: 159.6278 cm^3
• Polarizability: 62.878357 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds