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

• ChemBase ID: 202351
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCO)c1c([nH]3)cccc1)c1c(C)cccc1
• Canonical SMILES: OCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2C)[nH]c2c1cccc2
• InChI: InChI=1S/C24H25N3O3/c1-15-7-2-3-8-16(15)23-22-18(17-9-4-5-10-19(17)25-22)13-20-24(30)26(11-6-12-28)14-21(29)27(20)23/h2-5,7-10,20,23,25,28H,6,11-14H2,1H3/t20-,23?/m0/s1
• InChIKey: KLEGKGSMCSSIAI-AJZOCDQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(3-hydroxypropyl)-2-(2-methylphenyl)-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-(2-methylphenyl)-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: 164258261
• PubChem CID: 16400106

CALCULATED PROPERTIES

• Acid pKa: 15.100546
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8993859
• LogD (pH = 7.4): 1.8993859
• Log P: 1.8993859
• Molar Refractivity: 114.5136 cm^3
• Polarizability: 45.033497 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds