5-(benzyloxy)-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: 217177
• Molecular Formular: C27H20N2O4
• Molecular Mass: 436.4587
• Monoisotopic Mass: 436.14230713
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCc1ccccc1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCc1ccccc1
• InChI: InChI=1S/C27H20N2O4/c1-31-22-11-9-19-23(26(22)32-2)27(30)29-21-10-8-17(33-15-16-6-4-3-5-7-16)14-20(21)18-12-13-28-24(19)25(18)29/h3-14H,15H2,1-2H3
• InChIKey: RVWSYUJVIUMYGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-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-(benzyloxy)-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: 164273087
• PubChem CID: 16407285

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3553853
• LogD (pH = 7.4): 4.3584466
• Log P: 4.358486
• Molar Refractivity: 123.9645 cm^3
• Polarizability: 51.484093 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds