5-[(2,4-dichlorophenyl)methoxy]-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

• ChemBase ID: 217562
• Molecular Formular: C27H18Cl2N2O4
• Molecular Mass: 505.34882
• Monoisotopic Mass: 504.06436243
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCc1c(cc(cc1)Cl)Cl)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C27H18Cl2N2O4/c1-33-22-8-6-18-23(26(22)34-2)27(32)31-21-7-5-16(35-13-14-3-4-15(28)11-20(14)29)12-19(21)17-9-10-30-24(18)25(17)31/h3-12H,13H2,1-2H3
• InChIKey: KRAYTYIRZHXOSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2,4-dichlorophenyl)methoxy]-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• IUPAC Traditional name: 5-[(2,4-dichlorophenyl)methoxy]-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

Database IDs

• PubChem SID: 164273472
• PubChem CID: 16407563

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.563475
• LogD (pH = 7.4): 5.566536
• Log P: 5.5665755
• Molar Refractivity: 133.5741 cm^3
• Polarizability: 55.129627 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds