(2S)-4-[(3,4-dimethoxyphenyl)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: 213073
• Molecular Formular: C34H37N3O6
• Molecular Mass: 583.67408
• Monoisotopic Mass: 583.26823592
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1cc(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)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C34H37N3O6/c1-20(2)43-27-14-12-22(16-29(27)42-6)24-18-37-30(38)19-36(17-21-11-13-26(40-4)28(15-21)41-5)33(39)34(37,3)32-31(24)23-9-7-8-10-25(23)35-32/h7-16,20,24,35H,17-19H2,1-6H3/t24?,34-/m0/s1
• InChIKey: IYJVPNFBLDLPOE-NEYGVQFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[(3,4-dimethoxyphenyl)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-dimethoxyphenyl)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: 164268983
• PubChem CID: 16404837

CALCULATED PROPERTIES

• Acid pKa: 14.90226
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.0305805
• LogD (pH = 7.4): 4.0305805
• Log P: 4.0305805
• Molar Refractivity: 162.9446 cm^3
• Polarizability: 64.15253 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds