2-(3,4-dimethoxyphenyl)-4-imino-9,10-dimethoxy-4H,6H,7H-pyrido[2,1-a]isoquinoline-3-carbonitrile

• ChemBase ID: 214701
• Molecular Formular: C24H23N3O4
• Molecular Mass: 417.45712
• Monoisotopic Mass: 417.16885623
• SMILES: c1(c(=N)n2c(cc1c1cc(c(cc1)OC)OC)c1c(cc(c(c1)OC)OC)CC2)C#N
• Canonical SMILES: COc1cc(ccc1OC)c1cc2c3cc(OC)c(cc3CCn2c(=N)c1C#N)OC
• InChI: InChI=1S/C24H23N3O4/c1-28-20-6-5-14(9-21(20)29-2)16-11-19-17-12-23(31-4)22(30-3)10-15(17)7-8-27(19)24(26)18(16)13-25/h5-6,9-12,26H,7-8H2,1-4H3
• InChIKey: RGWQFDMNMJRIBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-4-imino-9,10-dimethoxy-4H,6H,7H-pyrido[2,1-a]isoquinoline-3-carbonitrile
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-4-imino-9,10-dimethoxy-6H,7H-pyrido[2,1-a]isoquinoline-3-carbonitrile

Database IDs

• PubChem SID: 164270611
• PubChem CID: 4968080

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.6338031
• LogD (pH = 7.4): 2.4085178
• Log P: 2.4374647
• Molar Refractivity: 130.0881 cm^3
• Polarizability: 44.554073 Å^3
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds