(2S)-4-(3-hydroxypropyl)-9-(2-methoxyphenyl)-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: 210212
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCO)c1c(OC)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: OCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccccc1OC)cccc3
• InChI: InChI=1S/C25H27N3O4/c1-25-23-22(17-9-3-5-10-19(17)26-23)18(16-8-4-6-11-20(16)32-2)14-28(25)21(30)15-27(24(25)31)12-7-13-29/h3-6,8-11,18,26,29H,7,12-15H2,1-2H3/t18?,25-/m0/s1
• InChIKey: IZHCLDJDQCGDCG-LYIYLXCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(3-hydroxypropyl)-9-(2-methoxyphenyl)-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)-4-(3-hydroxypropyl)-9-(2-methoxyphenyl)-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: 164266122
• PubChem CID: 16403182

CALCULATED PROPERTIES

• Acid pKa: 14.862501
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3755958
• LogD (pH = 7.4): 1.3755958
• Log P: 1.3755958
• Molar Refractivity: 120.9327 cm^3
• Polarizability: 47.625053 Å^3
• Polar Surface Area: 85.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds