4-(benzylamino)-5-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-1,2-dimethylpyridazine-3,6-dione;ethane;methanol

C₂₇H₃₇N₅O₅ — CID 142262636

About 4-(benzylamino)-5-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-1,2-dimethylpyridazine-3,6-dione;ethane;methanol

4-(benzylamino)-5-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-1,2-dimethylpyridazine-3,6-dione;ethane;methanol (PubChem CID 142262636) has the molecular formula C₂₇H₃₇N₅O₅ and a molecular weight of 511.62 g/mol. Its IUPAC name is 4-(benzylamino)-5-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-1,2-dimethylpyridazine-3,6-dione;ethane;methanol.

Molecular Properties

• Compound Name: 4-(benzylamino)-5-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-1,2-dimethylpyridazine-3,6-dione;ethane;methanol
• PubChem CID: 142262636
• Molecular Formula: C₂₇H₃₇N₅O₅
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.28
• IUPAC Name: 4-(benzylamino)-5-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-1,2-dimethylpyridazine-3,6-dione;ethane;methanol
• SMILES: CC.CO.Cn1c(=O)c(NCc2ccccc2)c(Nc2cccc(C(=O)N3CCCC3)c2O)c(=O)n1C
• InChI: InChI=1S/C24H27N5O4.C2H6.CH4O/c1-27-23(32)19(25-15-16-9-4-3-5-10-16)20(24(33)28(27)2)26-18-12-8-11-17(21(18)30)22(31)29-13-6-7-14-29;2*1-2/h3-5,8-12,25-26,30H,6-7,13-15H2,1-2H3;1-2H3;2H,1H3
• InChIKey: QYUZFORSTCSBPZ-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 128.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-5-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-1,2-dimethylpyridazine-3,6-dione;ethane;methanol?

The IUPAC name of 4-(benzylamino)-5-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-1,2-dimethylpyridazine-3,6-dione;ethane;methanol (CID 142262636) is 4-(benzylamino)-5-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-1,2-dimethylpyridazine-3,6-dione;ethane;methanol.

What is the SMILES notation for 4-(benzylamino)-5-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-1,2-dimethylpyridazine-3,6-dione;ethane;methanol?

The canonical SMILES for 4-(benzylamino)-5-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-1,2-dimethylpyridazine-3,6-dione;ethane;methanol is CC.CO.Cn1c(=O)c(NCc2ccccc2)c(Nc2cccc(C(=O)N3CCCC3)c2O)c(=O)n1C.

What is the InChIKey of 4-(benzylamino)-5-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-1,2-dimethylpyridazine-3,6-dione;ethane;methanol?

The InChIKey is QYUZFORSTCSBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4.C2H6.CH4O/c1-27-23(32)19(25-15-16-9-4-3-5-10-16)20(24(33)28(27)2)26-18-12-8-11-17(21(18)30)22(31)29-13-6-7-14-29;2*1-2/h3-5,8-12,25-26,30H,6-7,13-15H2,1-2H3;1-2H3;2H,1H3.

What are the key properties of 4-(benzylamino)-5-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-1,2-dimethylpyridazine-3,6-dione;ethane;methanol?

4-(benzylamino)-5-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-1,2-dimethylpyridazine-3,6-dione;ethane;methanol has a molecular weight of 511.62 g/mol, XLogP of 3.02, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzylamino)-5-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-1,2-dimethylpyridazine-3,6-dione;ethane;methanol is sourced from PubChem (CID 142262636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142262636 — identifiers, structure, computed properties (public domain)

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