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

• ChemBase ID: 210174
• Molecular Formular: C31H31N3O3
• Molecular Mass: 493.59614
• Monoisotopic Mass: 493.23654187
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCc1ccccc1)c1ccc(cc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCCc1ccccc1
• InChI: InChI=1S/C31H31N3O3/c1-31-29-28(24-12-6-7-13-26(24)32-29)25(22-14-16-23(37-2)17-15-22)19-34(31)27(35)20-33(30(31)36)18-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-17,25,32H,8,11,18-20H2,1-2H3/t25?,31-/m0/s1
• InChIKey: COZOGIOGAGVPJN-KHTLXAHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-methoxyphenyl)-2-methyl-4-(3-phenylpropyl)-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-(4-methoxyphenyl)-2-methyl-4-(3-phenylpropyl)-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: 164266084
• PubChem CID: 16403164

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.463441
• LogD (pH = 7.4): 4.463441
• Log P: 4.463441
• Molar Refractivity: 143.7436 cm^3
• Polarizability: 56.627678 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds