(2S)-9-(2-methoxyphenyl)-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: 208622
• Molecular Formular: C27H31N3O3
• Molecular Mass: 445.55334
• Monoisotopic Mass: 445.23654187
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCC(C)C)c1c(OC)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCC(C)C
• InChI: InChI=1S/C27H31N3O3/c1-17(2)13-14-29-16-23(31)30-15-20(18-9-6-8-12-22(18)33-4)24-19-10-5-7-11-21(19)28-25(24)27(30,3)26(29)32/h5-12,17,20,28H,13-16H2,1-4H3/t20?,27-/m0/s1
• InChIKey: LERKZOXVLQGUEF-OHMHCFLMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-methoxyphenyl)-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-methoxyphenyl)-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: 164264532
• PubChem CID: 16402347

CALCULATED PROPERTIES

• Acid pKa: 14.9011345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6166563
• LogD (pH = 7.4): 3.6166563
• Log P: 3.6166563
• Molar Refractivity: 128.1972 cm^3
• Polarizability: 50.700134 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