16,17-dimethoxy-5-[(4-nitrophenyl)methoxy]-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: 216940
• Molecular Formular: C27H19N3O6
• Molecular Mass: 481.45626
• Monoisotopic Mass: 481.12738534
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCc1ccc([N+](=O)[O-])cc1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C27H19N3O6/c1-34-22-10-8-19-23(26(22)35-2)27(31)29-21-9-7-17(13-20(21)18-11-12-28-24(19)25(18)29)36-14-15-3-5-16(6-4-15)30(32)33/h3-13H,14H2,1-2H3
• InChIKey: OXXYRQHGPOKCCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,17-dimethoxy-5-[(4-nitrophenyl)methoxy]-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-5-[(4-nitrophenyl)methoxy]-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: 164272850
• PubChem CID: 16407099

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.2953696
• LogD (pH = 7.4): 4.298431
• Log P: 4.29847
• Molar Refractivity: 131.2892 cm^3
• Polarizability: 53.253902 Å^3
• Polar Surface Area: 108.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds