3-(2,4-dimethoxyphenyl)-N-[2-[3-(4-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide

C28H35N5O5 — CID 22334006

About 3-(2,4-dimethoxyphenyl)-N-[2-[3-(4-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide

3-(2,4-dimethoxyphenyl)-N-[2-[3-(4-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide (PubChem CID 22334006) has the molecular formula C28H35N5O5 and a molecular weight of 521.62 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-N-[2-[3-(4-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

• Compound Name: 3-(2,4-dimethoxyphenyl)-N-[2-[3-(4-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
• PubChem CID: 22334006
• Molecular Formula: C28H35N5O5
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.26
• IUPAC Name: 3-(2,4-dimethoxyphenyl)-N-[2-[3-(4-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
• SMILES: COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CCC(C)CC3)c3ccccc3c2=O)c(OC)c1
• InChI: InChI=1S/C28H35N5O5/c1-19-11-15-32(16-12-19)14-6-13-29-25(34)18-30-27(35)26-21-7-4-5-8-22(21)28(36)33(31-26)23-10-9-20(37-2)17-24(23)38-3/h4-5,7-10,17,19H,6,11-16,18H2,1-3H3,(H,29,34)(H,30,35)
• InChIKey: UHJKNKSBEQKNDH-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-N-[2-[3-(4-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?

The IUPAC name of 3-(2,4-dimethoxyphenyl)-N-[2-[3-(4-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide (CID 22334006) is 3-(2,4-dimethoxyphenyl)-N-[2-[3-(4-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide.

What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-N-[2-[3-(4-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?

The canonical SMILES for 3-(2,4-dimethoxyphenyl)-N-[2-[3-(4-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide is COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CCC(C)CC3)c3ccccc3c2=O)c(OC)c1.

What is the InChIKey of 3-(2,4-dimethoxyphenyl)-N-[2-[3-(4-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?

The InChIKey is UHJKNKSBEQKNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5/c1-19-11-15-32(16-12-19)14-6-13-29-25(34)18-30-27(35)26-21-7-4-5-8-22(21)28(36)33(31-26)23-10-9-20(37-2)17-24(23)38-3/h4-5,7-10,17,19H,6,11-16,18H2,1-3H3,(H,29,34)(H,30,35).

What are the key properties of 3-(2,4-dimethoxyphenyl)-N-[2-[3-(4-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?

3-(2,4-dimethoxyphenyl)-N-[2-[3-(4-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 521.62 g/mol, XLogP of 2.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethoxyphenyl)-N-[2-[3-(4-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 22334006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).