(8S)-6-(3-hydroxypropyl)-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 200823
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCO)c1c([nH]3)cccc1)c1cc(OC)ccc1
• Canonical SMILES: OCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C24H25N3O4/c1-31-16-7-4-6-15(12-16)23-22-18(17-8-2-3-9-19(17)25-22)13-20-24(30)26(10-5-11-28)14-21(29)27(20)23/h2-4,6-9,12,20,23,25,28H,5,10-11,13-14H2,1H3/t20-,23?/m0/s1
• InChIKey: JDJSWMKLKZDKIR-AJZOCDQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(3-hydroxypropyl)-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-6-(3-hydroxypropyl)-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164256733
• PubChem CID: 16399722

CALCULATED PROPERTIES

• Acid pKa: 15.100707
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2282933
• LogD (pH = 7.4): 1.2282933
• Log P: 1.2282933
• Molar Refractivity: 115.9356 cm^3
• Polarizability: 45.78244 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