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

• ChemBase ID: 206666
• Molecular Formular: C26H28ClN3O3
• Molecular Mass: 465.97182
• Monoisotopic Mass: 465.18191945
• SMILES: N12C(c3c(CC1C(=O)N(CC2=O)CCCOC(C)C)c1c([nH]3)cccc1)c1cc(Cl)ccc1
• Canonical SMILES: CC(OCCCN1CC(=O)N2C(C1=O)Cc1c(C2c2cccc(c2)Cl)[nH]c2c1cccc2)C
• InChI: InChI=1S/C26H28ClN3O3/c1-16(2)33-12-6-11-29-15-23(31)30-22(26(29)32)14-20-19-9-3-4-10-21(19)28-24(20)25(30)17-7-5-8-18(27)13-17/h3-5,7-10,13,16,22,25,28H,6,11-12,14-15H2,1-2H3
• InChIKey: WUPCSJVEIOVOKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-6-[3-(propan-2-yloxy)propyl]-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: 2-(3-chlorophenyl)-6-(3-isopropoxypropyl)-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: 164262576
• PubChem CID: 3680009

CALCULATED PROPERTIES

• Acid pKa: 15.169927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4065187
• LogD (pH = 7.4): 3.4065187
• Log P: 3.4065187
• Molar Refractivity: 128.1958 cm^3
• Polarizability: 50.724335 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds