16,17-dimethoxy-9-(4-methoxyphenyl)-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: 216815
• Molecular Formular: C27H20N2O4
• Molecular Mass: 436.4587
• Monoisotopic Mass: 436.14230713
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)c(cn4)c1ccc(cc1)OC)ccc(c3OC)OC
• Canonical SMILES: COc1ccc(cc1)c1cnc2c3c1c1ccccc1n3c(=O)c1c2ccc(c1OC)OC
• InChI: InChI=1S/C27H20N2O4/c1-31-16-10-8-15(9-11-16)19-14-28-24-18-12-13-21(32-2)26(33-3)23(18)27(30)29-20-7-5-4-6-17(20)22(19)25(24)29/h4-14H,1-3H3
• InChIKey: QJPJQRUSXQTNQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,17-dimethoxy-9-(4-methoxyphenyl)-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: 16,17-dimethoxy-9-(4-methoxyphenyl)-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: 164272725
• PubChem CID: 16407010

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.2805862
• LogD (pH = 7.4): 4.28123
• Log P: 4.281238
• Molar Refractivity: 124.4881 cm^3
• Polarizability: 52.913704 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds