N-(3,5-dimethoxyphenyl)-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

C23H29N7O4 — CID 20957483

About N-(3,5-dimethoxyphenyl)-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

N-(3,5-dimethoxyphenyl)-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (PubChem CID 20957483) has the molecular formula C23H29N7O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-(3,5-dimethoxyphenyl)-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
• PubChem CID: 20957483
• Molecular Formula: C23H29N7O4
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.23
• IUPAC Name: N-(3,5-dimethoxyphenyl)-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
• SMILES: COc1cc(NC(=O)CCc2nnc3ccc(NCCCN4CCCC4=O)nn23)cc(OC)c1
• InChI: InChI=1S/C23H29N7O4/c1-33-17-13-16(14-18(15-17)34-2)25-22(31)9-8-21-27-26-20-7-6-19(28-30(20)21)24-10-4-12-29-11-3-5-23(29)32/h6-7,13-15H,3-5,8-12H2,1-2H3,(H,24,28)(H,25,31)
• InChIKey: APDOMIJBXYPXON-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 122.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?

The IUPAC name of N-(3,5-dimethoxyphenyl)-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (CID 20957483) is N-(3,5-dimethoxyphenyl)-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.

What is the SMILES notation for N-(3,5-dimethoxyphenyl)-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?

The canonical SMILES for N-(3,5-dimethoxyphenyl)-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is COc1cc(NC(=O)CCc2nnc3ccc(NCCCN4CCCC4=O)nn23)cc(OC)c1.

What is the InChIKey of N-(3,5-dimethoxyphenyl)-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?

The InChIKey is APDOMIJBXYPXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O4/c1-33-17-13-16(14-18(15-17)34-2)25-22(31)9-8-21-27-26-20-7-6-19(28-30(20)21)24-10-4-12-29-11-3-5-23(29)32/h6-7,13-15H,3-5,8-12H2,1-2H3,(H,24,28)(H,25,31).

What are the key properties of N-(3,5-dimethoxyphenyl)-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?

N-(3,5-dimethoxyphenyl)-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide has a molecular weight of 467.53 g/mol, XLogP of 2.14, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethoxyphenyl)-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is sourced from PubChem (CID 20957483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).