1-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

C24H18N2O7 — CID 19118320

About 1-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

1-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19118320) has the molecular formula C24H18N2O7 and a molecular weight of 446.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 19118320
• Molecular Formula: C24H18N2O7
• Molecular Weight: 446.42 g/mol
• Exact Mass: 446.11
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: Cc1c(C(=O)C2COc3ccccc3O2)c(O)n(Cc2ccc3c(c2)OCO3)c(=O)c1C#N
• InChI: InChI=1S/C24H18N2O7/c1-13-15(9-25)23(28)26(10-14-6-7-17-19(8-14)32-12-31-17)24(29)21(13)22(27)20-11-30-16-4-2-3-5-18(16)33-20/h2-8,20,29H,10-12H2,1H3
• InChIKey: ZSXTWLYABWBGSJ-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 120.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.42
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19118320) is 1-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is Cc1c(C(=O)C2COc3ccccc3O2)c(O)n(Cc2ccc3c(c2)OCO3)c(=O)c1C#N.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The InChIKey is ZSXTWLYABWBGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O7/c1-13-15(9-25)23(28)26(10-14-6-7-17-19(8-14)32-12-31-17)24(29)21(13)22(27)20-11-30-16-4-2-3-5-18(16)33-20/h2-8,20,29H,10-12H2,1H3.

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

1-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 446.42 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19118320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).