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

• ChemBase ID: 210542
• Molecular Formular: C31H31N3O4
• Molecular Mass: 509.59554
• Monoisotopic Mass: 509.23145649
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1ccccc1)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)CCc1ccccc1
• InChI: InChI=1S/C31H31N3O4/c1-31-29-27(22-12-7-8-14-24(22)32-29)23(21-13-9-15-25(37-2)28(21)38-3)18-34(31)26(35)19-33(30(31)36)17-16-20-10-5-4-6-11-20/h4-15,23,32H,16-19H2,1-3H3/t23?,31-/m0/s1
• InChIKey: YNKZFCURGLCOSR-HPTWYVLESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2,3-dimethoxyphenyl)-2-methyl-4-(2-phenylethyl)-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-(2-phenylethyl)-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: 164266452
• PubChem CID: 16403344

CALCULATED PROPERTIES

• Acid pKa: 14.901115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.861201
• LogD (pH = 7.4): 3.861201
• Log P: 3.861201
• Molar Refractivity: 145.6058 cm^3
• Polarizability: 57.28705 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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