5-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-2-methyl-4-(1-phenylpropylamino)-1H-pyridazine-3,6-dione

C26H31N5O5 — CID 20772808

About 5-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-2-methyl-4-(1-phenylpropylamino)-1H-pyridazine-3,6-dione

5-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-2-methyl-4-(1-phenylpropylamino)-1H-pyridazine-3,6-dione (PubChem CID 20772808) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is 5-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-2-methyl-4-(1-phenylpropylamino)-1H-pyridazine-3,6-dione.

Molecular Properties

• Compound Name: 5-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-2-methyl-4-(1-phenylpropylamino)-1H-pyridazine-3,6-dione
• PubChem CID: 20772808
• Molecular Formula: C26H31N5O5
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.23
• IUPAC Name: 5-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-2-methyl-4-(1-phenylpropylamino)-1H-pyridazine-3,6-dione
• SMILES: CCC(Nc1c(Nc2cccc(C(=O)N3CCC(CO)C3)c2O)c(=O)[nH]n(C)c1=O)c1ccccc1
• InChI: InChI=1S/C26H31N5O5/c1-3-19(17-8-5-4-6-9-17)27-22-21(24(34)29-30(2)26(22)36)28-20-11-7-10-18(23(20)33)25(35)31-13-12-16(14-31)15-32/h4-11,16,19,27-28,32-33H,3,12-15H2,1-2H3,(H,29,34)
• InChIKey: DCXGERLIALBROL-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 139.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-2-methyl-4-(1-phenylpropylamino)-1H-pyridazine-3,6-dione?

The IUPAC name of 5-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-2-methyl-4-(1-phenylpropylamino)-1H-pyridazine-3,6-dione (CID 20772808) is 5-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-2-methyl-4-(1-phenylpropylamino)-1H-pyridazine-3,6-dione.

What is the SMILES notation for 5-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-2-methyl-4-(1-phenylpropylamino)-1H-pyridazine-3,6-dione?

The canonical SMILES for 5-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-2-methyl-4-(1-phenylpropylamino)-1H-pyridazine-3,6-dione is CCC(Nc1c(Nc2cccc(C(=O)N3CCC(CO)C3)c2O)c(=O)[nH]n(C)c1=O)c1ccccc1.

What is the InChIKey of 5-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-2-methyl-4-(1-phenylpropylamino)-1H-pyridazine-3,6-dione?

The InChIKey is DCXGERLIALBROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5/c1-3-19(17-8-5-4-6-9-17)27-22-21(24(34)29-30(2)26(22)36)28-20-11-7-10-18(23(20)33)25(35)31-13-12-16(14-31)15-32/h4-11,16,19,27-28,32-33H,3,12-15H2,1-2H3,(H,29,34).

What are the key properties of 5-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-2-methyl-4-(1-phenylpropylamino)-1H-pyridazine-3,6-dione?

5-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-2-methyl-4-(1-phenylpropylamino)-1H-pyridazine-3,6-dione has a molecular weight of 493.56 g/mol, XLogP of 2.54, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-2-methyl-4-(1-phenylpropylamino)-1H-pyridazine-3,6-dione is sourced from PubChem (CID 20772808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).