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

• ChemBase ID: 210851
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCC)c1c(OC)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccccc1OC)cccc3
• InChI: InChI=1S/C25H27N3O3/c1-4-13-27-15-21(29)28-14-18(16-9-6-8-12-20(16)31-3)22-17-10-5-7-11-19(17)26-23(22)25(28,2)24(27)30/h5-12,18,26H,4,13-15H2,1-3H3/t18?,25-/m0/s1
• InChIKey: XSDVNIXEUKAVPT-LYIYLXCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-methoxyphenyl)-2-methyl-4-propyl-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-propyl-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: 164266761
• PubChem CID: 16403522

CALCULATED PROPERTIES

• Acid pKa: 14.9011345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8850684
• LogD (pH = 7.4): 2.8850684
• Log P: 2.8850684
• Molar Refractivity: 119.0476 cm^3
• Polarizability: 47.01221 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds