(2S)-9-(3-methoxy-4-propoxyphenyl)-4-[(3-methoxyphenyl)methyl]-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: 213217
• Molecular Formular: C33H35N3O5
• Molecular Mass: 553.6481
• Monoisotopic Mass: 553.25767124
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1cc(OC)ccc1)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)Cc1cccc(c1)OC
• InChI: InChI=1S/C33H35N3O5/c1-5-15-41-27-14-13-22(17-28(27)40-4)25-19-36-29(37)20-35(18-21-9-8-10-23(16-21)39-3)32(38)33(36,2)31-30(25)24-11-6-7-12-26(24)34-31/h6-14,16-17,25,34H,5,15,18-20H2,1-4H3/t25?,33-/m0/s1
• InChIKey: YNSYDCGWKRJGQS-ZEWJHAJUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(3-methoxy-4-propoxyphenyl)-4-[(3-methoxyphenyl)methyl]-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)-9-(3-methoxy-4-propoxyphenyl)-4-[(3-methoxyphenyl)methyl]-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: 164269127
• PubChem CID: 16404927

CALCULATED PROPERTIES

• Acid pKa: 14.90226
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.294199
• LogD (pH = 7.4): 4.294199
• Log P: 4.294199
• Molar Refractivity: 156.5866 cm^3
• Polarizability: 61.63677 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds