(2S)-9-(4-ethylphenyl)-4-(3-methoxypropyl)-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: 209529
• Molecular Formular: C27H31N3O3
• Molecular Mass: 445.55334
• Monoisotopic Mass: 445.23654187
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCOC)c1ccc(cc1)CC)c1c([nH]3)cccc1)C
• Canonical SMILES: COCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(cc1)CC)cccc3
• InChI: InChI=1S/C27H31N3O3/c1-4-18-10-12-19(13-11-18)21-16-30-23(31)17-29(14-7-15-33-3)26(32)27(30,2)25-24(21)20-8-5-6-9-22(20)28-25/h5-6,8-13,21,28H,4,7,14-17H2,1-3H3/t21?,27-/m0/s1
• InChIKey: ITVWUTZRWUGTPU-YQAGWJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-ethylphenyl)-4-(3-methoxypropyl)-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-(3-methoxypropyl)-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: 164265439
• PubChem CID: 16402825

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1343837
• LogD (pH = 7.4): 3.1343837
• Log P: 3.1343837
• Molar Refractivity: 128.8629 cm^3
• Polarizability: 50.637787 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds