(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-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: 211325
• Molecular Formular: C35H39N3O6
• Molecular Mass: 597.70066
• Monoisotopic Mass: 597.28388598
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1cc(c(cc1)OC)OC)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)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C35H39N3O6/c1-21(2)44-28-14-12-23(18-30(28)43-6)25-19-38-31(39)20-37(16-15-22-11-13-27(41-4)29(17-22)42-5)34(40)35(38,3)33-32(25)24-9-7-8-10-26(24)36-33/h7-14,17-18,21,25,36H,15-16,19-20H2,1-6H3/t25?,35-/m0/s1
• InChIKey: OZDJJDCNQZEHQZ-KLVAMIKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-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-[2-(3,4-dimethoxyphenyl)ethyl]-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: 164267235
• PubChem CID: 16403800

CALCULATED PROPERTIES

• Acid pKa: 14.902265
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.3192415
• LogD (pH = 7.4): 4.3192415
• Log P: 4.3192415
• Molar Refractivity: 167.6996 cm^3
• Polarizability: 65.99652 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds