6-[(2,4-dimethoxyphenyl)methylamino]-4-[2-methoxy-3-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-(trihydroxymethyl)pyridazine-3-carboxamide

C26H29N7O9 — CID 175624821

About 6-[(2,4-dimethoxyphenyl)methylamino]-4-[2-methoxy-3-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-(trihydroxymethyl)pyridazine-3-carboxamide

6-[(2,4-dimethoxyphenyl)methylamino]-4-[2-methoxy-3-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-(trihydroxymethyl)pyridazine-3-carboxamide (PubChem CID 175624821) has the molecular formula C26H29N7O9 and a molecular weight of 583.56 g/mol. Its IUPAC name is 6-[(2,4-dimethoxyphenyl)methylamino]-4-[2-methoxy-3-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-(trihydroxymethyl)pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(2,4-dimethoxyphenyl)methylamino]-4-[2-methoxy-3-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-(trihydroxymethyl)pyridazine-3-carboxamide
• PubChem CID: 175624821
• Molecular Formula: C26H29N7O9
• Molecular Weight: 583.56 g/mol
• Exact Mass: 583.20
• IUPAC Name: 6-[(2,4-dimethoxyphenyl)methylamino]-4-[2-methoxy-3-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-(trihydroxymethyl)pyridazine-3-carboxamide
• SMILES: COCc1nc(-c2cccc(Nc3cc(NCc4ccc(OC)cc4OC)nnc3C(=O)NC(O)(O)O)c2OC)no1
• InChI: InChI=1S/C26H29N7O9/c1-38-13-21-29-24(33-42-21)16-6-5-7-17(23(16)41-4)28-18-11-20(31-32-22(18)25(34)30-26(35,36)37)27-12-14-8-9-15(39-2)10-19(14)40-3/h5-11,35-37H,12-13H2,1-4H3,(H,30,34)(H2,27,28,31)
• InChIKey: IJQAGRSEKZARNO-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 215.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	583.56
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-dimethoxyphenyl)methylamino]-4-[2-methoxy-3-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-(trihydroxymethyl)pyridazine-3-carboxamide?

The IUPAC name of 6-[(2,4-dimethoxyphenyl)methylamino]-4-[2-methoxy-3-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-(trihydroxymethyl)pyridazine-3-carboxamide (CID 175624821) is 6-[(2,4-dimethoxyphenyl)methylamino]-4-[2-methoxy-3-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-(trihydroxymethyl)pyridazine-3-carboxamide.

What is the SMILES notation for 6-[(2,4-dimethoxyphenyl)methylamino]-4-[2-methoxy-3-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-(trihydroxymethyl)pyridazine-3-carboxamide?

The canonical SMILES for 6-[(2,4-dimethoxyphenyl)methylamino]-4-[2-methoxy-3-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-(trihydroxymethyl)pyridazine-3-carboxamide is COCc1nc(-c2cccc(Nc3cc(NCc4ccc(OC)cc4OC)nnc3C(=O)NC(O)(O)O)c2OC)no1.

What is the InChIKey of 6-[(2,4-dimethoxyphenyl)methylamino]-4-[2-methoxy-3-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-(trihydroxymethyl)pyridazine-3-carboxamide?

The InChIKey is IJQAGRSEKZARNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O9/c1-38-13-21-29-24(33-42-21)16-6-5-7-17(23(16)41-4)28-18-11-20(31-32-22(18)25(34)30-26(35,36)37)27-12-14-8-9-15(39-2)10-19(14)40-3/h5-11,35-37H,12-13H2,1-4H3,(H,30,34)(H2,27,28,31).

What are the key properties of 6-[(2,4-dimethoxyphenyl)methylamino]-4-[2-methoxy-3-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-(trihydroxymethyl)pyridazine-3-carboxamide?

6-[(2,4-dimethoxyphenyl)methylamino]-4-[2-methoxy-3-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-(trihydroxymethyl)pyridazine-3-carboxamide has a molecular weight of 583.56 g/mol, XLogP of 1.37, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2,4-dimethoxyphenyl)methylamino]-4-[2-methoxy-3-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-(trihydroxymethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 175624821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).