(2S)-9-(4-ethylphenyl)-4-[(2-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: 209802
• Molecular Formular: C31H31N3O3
• Molecular Mass: 493.59614
• Monoisotopic Mass: 493.23654187
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1c(OC)cccc1)c1ccc(cc1)CC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccccc1OC
• InChI: InChI=1S/C31H31N3O3/c1-4-20-13-15-21(16-14-20)24-18-34-27(35)19-33(17-22-9-5-8-12-26(22)37-3)30(36)31(34,2)29-28(24)23-10-6-7-11-25(23)32-29/h5-16,24,32H,4,17-19H2,1-3H3/t24?,31-/m0/s1
• InChIKey: SHAWBEGXQMSCAL-KEASEGHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-ethylphenyl)-4-[(2-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-(4-ethylphenyl)-4-[(2-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: 164265712
• PubChem CID: 16402965

CALCULATED PROPERTIES

• Acid pKa: 14.902278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6882014
• LogD (pH = 7.4): 4.6882014
• Log P: 4.6882014
• Molar Refractivity: 144.0298 cm^3
• Polarizability: 56.545624 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds