2-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C25H22N4O4 — CID 121049318

About 2-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

2-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 121049318) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 2-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 121049318
• Molecular Formula: C25H22N4O4
• Molecular Weight: 442.48 g/mol
• Exact Mass: 442.16
• IUPAC Name: 2-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CC1Oc2ccccc2OC1C(=O)NCc1nn(Cc2ccccn2)c(=O)c2ccccc12
• InChI: InChI=1S/C25H22N4O4/c1-16-23(33-22-12-5-4-11-21(22)32-16)24(30)27-14-20-18-9-2-3-10-19(18)25(31)29(28-20)15-17-8-6-7-13-26-17/h2-13,16,23H,14-15H2,1H3,(H,27,30)
• InChIKey: LNBPCYURSYDDPH-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.48
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of 2-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 121049318) is 2-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for 2-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for 2-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC1Oc2ccccc2OC1C(=O)NCc1nn(Cc2ccccn2)c(=O)c2ccccc12.

What is the InChIKey of 2-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is LNBPCYURSYDDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-16-23(33-22-12-5-4-11-21(22)32-16)24(30)27-14-20-18-9-2-3-10-19(18)25(31)29(28-20)15-17-8-6-7-13-26-17/h2-13,16,23H,14-15H2,1H3,(H,27,30).

What are the key properties of 2-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

2-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 442.48 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 121049318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).