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

• ChemBase ID: 205757
• Molecular Formular: C24H24ClN3O3
• Molecular Mass: 437.91866
• Monoisotopic Mass: 437.15061932
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCOC)c1c([nH]3)cccc1)c1cc(Cl)ccc1
• Canonical SMILES: COCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)Cl)[nH]c2c1cccc2
• InChI: InChI=1S/C24H24ClN3O3/c1-31-11-5-10-27-14-21(29)28-20(24(27)30)13-18-17-8-2-3-9-19(17)26-22(18)23(28)15-6-4-7-16(25)12-15/h2-4,6-9,12,20,23,26H,5,10-11,13-14H2,1H3/t20-,23?/m0/s1
• InChIKey: HYNAKTWHUFITMM-AJZOCDQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-chlorophenyl)-6-(3-methoxypropyl)-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)-2-(3-chlorophenyl)-6-(3-methoxypropyl)-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: 164261667
• PubChem CID: 16401440

CALCULATED PROPERTIES

• Acid pKa: 15.169927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6331358
• LogD (pH = 7.4): 2.6331358
• Log P: 2.6331358
• Molar Refractivity: 119.0284 cm^3
• Polarizability: 47.042187 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