3-[[2-benzyl-3,6-dioxo-5-(1-phenylpropylamino)-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C29H31N5O4 — CID 20772629

About 3-[[2-benzyl-3,6-dioxo-5-(1-phenylpropylamino)-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[2-benzyl-3,6-dioxo-5-(1-phenylpropylamino)-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 20772629) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 3-[[2-benzyl-3,6-dioxo-5-(1-phenylpropylamino)-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[2-benzyl-3,6-dioxo-5-(1-phenylpropylamino)-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• PubChem CID: 20772629
• Molecular Formula: C29H31N5O4
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.24
• IUPAC Name: 3-[[2-benzyl-3,6-dioxo-5-(1-phenylpropylamino)-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• SMILES: CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)n(Cc2ccccc2)[nH]c1=O)c1ccccc1
• InChI: InChI=1S/C29H31N5O4/c1-4-22(20-14-9-6-10-15-20)30-24-25(31-23-17-11-16-21(26(23)35)28(37)33(2)3)29(38)34(32-27(24)36)18-19-12-7-5-8-13-19/h5-17,22,30-31,35H,4,18H2,1-3H3,(H,32,36)
• InChIKey: NHINVJKHNFLIOG-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 119.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-benzyl-3,6-dioxo-5-(1-phenylpropylamino)-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The IUPAC name of 3-[[2-benzyl-3,6-dioxo-5-(1-phenylpropylamino)-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 20772629) is 3-[[2-benzyl-3,6-dioxo-5-(1-phenylpropylamino)-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[[2-benzyl-3,6-dioxo-5-(1-phenylpropylamino)-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The canonical SMILES for 3-[[2-benzyl-3,6-dioxo-5-(1-phenylpropylamino)-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)n(Cc2ccccc2)[nH]c1=O)c1ccccc1.

What is the InChIKey of 3-[[2-benzyl-3,6-dioxo-5-(1-phenylpropylamino)-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The InChIKey is NHINVJKHNFLIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-4-22(20-14-9-6-10-15-20)30-24-25(31-23-17-11-16-21(26(23)35)28(37)33(2)3)29(38)34(32-27(24)36)18-19-12-7-5-8-13-19/h5-17,22,30-31,35H,4,18H2,1-3H3,(H,32,36).

What are the key properties of 3-[[2-benzyl-3,6-dioxo-5-(1-phenylpropylamino)-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

3-[[2-benzyl-3,6-dioxo-5-(1-phenylpropylamino)-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 513.60 g/mol, XLogP of 4.30, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-benzyl-3,6-dioxo-5-(1-phenylpropylamino)-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 20772629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).