11-methyl-13-(3,4,5-trimethoxyphenyl)-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile

• ChemBase ID: 232689
• Molecular Formular: C22H19N3O3
• Molecular Mass: 373.40456
• Monoisotopic Mass: 373.14264148
• SMILES: c12n(c(cc(c1C#N)C)c1cc(c(c(c1)OC)OC)OC)c1c(n2)cccc1
• Canonical SMILES: COc1c(OC)cc(cc1OC)c1cc(C)c(c2n1c1ccccc1n2)C#N
• InChI: InChI=1S/C22H19N3O3/c1-13-9-18(14-10-19(26-2)21(28-4)20(11-14)27-3)25-17-8-6-5-7-16(17)24-22(25)15(13)12-23/h5-11H,1-4H3
• InChIKey: VPNIIAIYBWBECR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-methyl-13-(3,4,5-trimethoxyphenyl)-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• IUPAC Traditional name: 11-methyl-13-(3,4,5-trimethoxyphenyl)-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• Synonyms: 3-methyl-1-(3,4,5-trimethoxyphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile

Database IDs

• MDL Number: MFCD04623515
• PubChem SID: 164288599
• PubChem CID: 3544609

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5874035
• LogD (pH = 7.4): 3.6274705
• Log P: 3.628008
• Molar Refractivity: 107.0582 cm^3
• Polarizability: 42.92192 Å^3
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.359

Product Information

• Purity: 95%