3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)propanamide

C24H27N3O5 — CID 55968642

About 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)propanamide

3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 55968642) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)propanamide
• PubChem CID: 55968642
• Molecular Formula: C24H27N3O5
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.20
• IUPAC Name: 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)propanamide
• SMILES: COc1ccccc1CN(CC1CCCO1)C(=O)CCn1[nH]c(=O)c2ccccc2c1=O
• InChI: InChI=1S/C24H27N3O5/c1-31-21-11-5-2-7-17(21)15-26(16-18-8-6-14-32-18)22(28)12-13-27-24(30)20-10-4-3-9-19(20)23(29)25-27/h2-5,7,9-11,18H,6,8,12-16H2,1H3,(H,25,29)
• InChIKey: RMKSXXTZNIRZBB-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 93.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)propanamide?

The IUPAC name of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)propanamide (CID 55968642) is 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)propanamide.

What is the SMILES notation for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)propanamide?

The canonical SMILES for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)propanamide is COc1ccccc1CN(CC1CCCO1)C(=O)CCn1[nH]c(=O)c2ccccc2c1=O.

What is the InChIKey of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)propanamide?

The InChIKey is RMKSXXTZNIRZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-31-21-11-5-2-7-17(21)15-26(16-18-8-6-14-32-18)22(28)12-13-27-24(30)20-10-4-3-9-19(20)23(29)25-27/h2-5,7,9-11,18H,6,8,12-16H2,1H3,(H,25,29).

What are the key properties of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)propanamide?

3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 437.50 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 55968642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).