4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-2-imino-7-methyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile

C27H25N3O6 — CID 91897582

About 4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-2-imino-7-methyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile

4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-2-imino-7-methyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 91897582) has the molecular formula C27H25N3O6 and a molecular weight of 487.51 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-2-imino-7-methyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-2-imino-7-methyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile
• PubChem CID: 91897582
• Molecular Formula: C27H25N3O6
• Molecular Weight: 487.51 g/mol
• Exact Mass: 487.17
• IUPAC Name: 4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-2-imino-7-methyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile
• SMILES: [H]/N=C1\Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2C(c2ccc3c(c2)OCO3)C1C#N
• InChI: InChI=1S/C27H25N3O6/c1-15-10-23-25(27(31)30(15)9-8-16-4-6-19(32-2)21(11-16)33-3)24(18(13-28)26(29)36-23)17-5-7-20-22(12-17)35-14-34-20/h4-7,10-12,18,24,29H,8-9,14H2,1-3H3/b29-26-
• InChIKey: PXVGXEHTOVDKAT-WCTVFOPTSA-N
• XLogP: 3.79
• TPSA: 115.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.51
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-2-imino-7-methyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile?

The IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-2-imino-7-methyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile (CID 91897582) is 4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-2-imino-7-methyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile.

What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-2-imino-7-methyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile?

The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-2-imino-7-methyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile is [H]/N=C1\Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2C(c2ccc3c(c2)OCO3)C1C#N.

What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-2-imino-7-methyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile?

The InChIKey is PXVGXEHTOVDKAT-WCTVFOPTSA-N. The full InChI is InChI=1S/C27H25N3O6/c1-15-10-23-25(27(31)30(15)9-8-16-4-6-19(32-2)21(11-16)33-3)24(18(13-28)26(29)36-23)17-5-7-20-22(12-17)35-14-34-20/h4-7,10-12,18,24,29H,8-9,14H2,1-3H3/b29-26-.

What are the key properties of 4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-2-imino-7-methyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile?

4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-2-imino-7-methyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 487.51 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-2-imino-7-methyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 91897582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).