(2S)-4-[(2-chlorophenyl)methyl]-9-(3-methoxy-4-propoxyphenyl)-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: 212528
• Molecular Formular: C32H32ClN3O4
• Molecular Mass: 558.06718
• Monoisotopic Mass: 557.2081342
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1c(Cl)cccc1)c1cc(c(cc1)OCCC)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccccc1Cl
• InChI: InChI=1S/C32H32ClN3O4/c1-4-15-40-26-14-13-20(16-27(26)39-3)23-18-36-28(37)19-35(17-21-9-5-7-11-24(21)33)31(38)32(36,2)30-29(23)22-10-6-8-12-25(22)34-30/h5-14,16,23,34H,4,15,17-19H2,1-3H3/t23?,32-/m0/s1
• InChIKey: IKNUREYHRHKYOA-ZXFDNSAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[(2-chlorophenyl)methyl]-9-(3-methoxy-4-propoxyphenyl)-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-[(2-chlorophenyl)methyl]-9-(3-methoxy-4-propoxyphenyl)-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: 164268438
• PubChem CID: 16404513

CALCULATED PROPERTIES

• Acid pKa: 14.90226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.055915
• LogD (pH = 7.4): 5.055915
• Log P: 5.055915
• Molar Refractivity: 154.9282 cm^3
• Polarizability: 60.981846 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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