12-(4-chlorophenyl)-6,7-dimethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one

• ChemBase ID: 212967
• Molecular Formular: C26H21ClN2O3
• Molecular Mass: 444.90954
• Monoisotopic Mass: 444.12407022
• SMILES: N12C(=O)c3c(C1c1c(C(C2)c2ccc(cc2)Cl)c2c([nH]1)cccc2)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2c2[nH]c3c(c2C(C1)c1ccc(cc1)Cl)cccc3
• InChI: InChI=1S/C26H21ClN2O3/c1-31-20-12-11-17-22(25(20)32-2)26(30)29-13-18(14-7-9-15(27)10-8-14)21-16-5-3-4-6-19(16)28-23(21)24(17)29/h3-12,18,24,28H,13H2,1-2H3
• InChIKey: WKRYGEUBDXPPFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-(4-chlorophenyl)-6,7-dimethoxy-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
• IUPAC Traditional name: 12-(4-chlorophenyl)-6,7-dimethoxy-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-9-one

Database IDs

• PubChem SID: 164268877
• PubChem CID: 4966299

CALCULATED PROPERTIES

• Acid pKa: 14.026128
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6528363
• LogD (pH = 7.4): 4.6528363
• Log P: 4.6528363
• Molar Refractivity: 124.3386 cm^3
• Polarizability: 48.501728 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds