(2S)-4-benzyl-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: 208318
• Molecular Formular: C32H33N3O4
• Molecular Mass: 523.62212
• Monoisotopic Mass: 523.24710655
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1ccccc1)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)Cc1ccccc1
• InChI: InChI=1S/C32H33N3O4/c1-20(2)39-26-15-14-22(16-27(26)38-4)24-18-35-28(36)19-34(17-21-10-6-5-7-11-21)31(37)32(35,3)30-29(24)23-12-8-9-13-25(23)33-30/h5-16,20,24,33H,17-19H2,1-4H3/t24?,32-/m0/s1
• InChIKey: ZDOQWERSTQBUDQ-TWAVRPEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-benzyl-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-benzyl-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: 164264228
• PubChem CID: 16402191

CALCULATED PROPERTIES

• Acid pKa: 14.90226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.345923
• LogD (pH = 7.4): 4.345923
• Log P: 4.345923
• Molar Refractivity: 150.0182 cm^3
• Polarizability: 59.128414 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