(2S)-9-(2,3-dimethoxyphenyl)-2-methyl-4-(3-methylbutyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 209468
• Molecular Formular: C28H33N3O4
• Molecular Mass: 475.57932
• Monoisotopic Mass: 475.24710655
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCC(C)C)c1c(c(OC)ccc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1c(OC)cccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCC(C)C
• InChI: InChI=1S/C28H33N3O4/c1-17(2)13-14-30-16-23(32)31-15-20(18-10-8-12-22(34-4)25(18)35-5)24-19-9-6-7-11-21(19)29-26(24)28(31,3)27(30)33/h6-12,17,20,29H,13-16H2,1-5H3/t20?,28-/m0/s1
• InChIKey: WYGHZCYVLLKEDX-GPIXMLASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2,3-dimethoxyphenyl)-2-methyl-4-(3-methylbutyl)-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-(2,3-dimethoxyphenyl)-2-methyl-4-(3-methylbutyl)-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: 164265378
• PubChem CID: 16402795

CALCULATED PROPERTIES

• Acid pKa: 14.901115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4589849
• LogD (pH = 7.4): 3.4589849
• Log P: 3.4589849
• Molar Refractivity: 134.6604 cm^3
• Polarizability: 53.210136 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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