5-cyano-3-[[1,2-dimethyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C25H28N6O4 — CID 59996626

About 5-cyano-3-[[1,2-dimethyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

5-cyano-3-[[1,2-dimethyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 59996626) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is 5-cyano-3-[[1,2-dimethyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 5-cyano-3-[[1,2-dimethyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• PubChem CID: 59996626
• Molecular Formula: C25H28N6O4
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.22
• IUPAC Name: 5-cyano-3-[[1,2-dimethyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• SMILES: CC[C@@H](Nc1c(Nc2cc(C#N)cc(C(=O)N(C)C)c2O)c(=O)n(C)n(C)c1=O)c1ccccc1
• InChI: InChI=1S/C25H28N6O4/c1-6-18(16-10-8-7-9-11-16)27-20-21(25(35)31(5)30(4)24(20)34)28-19-13-15(14-26)12-17(22(19)32)23(33)29(2)3/h7-13,18,27-28,32H,6H2,1-5H3/t18-/m1/s1
• InChIKey: XNUXBEZKMDHWFM-GOSISDBHSA-N
• XLogP: 2.67
• TPSA: 132.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
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 5-cyano-3-[[1,2-dimethyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The IUPAC name of 5-cyano-3-[[1,2-dimethyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 59996626) is 5-cyano-3-[[1,2-dimethyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

What is the SMILES notation for 5-cyano-3-[[1,2-dimethyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The canonical SMILES for 5-cyano-3-[[1,2-dimethyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CC[C@@H](Nc1c(Nc2cc(C#N)cc(C(=O)N(C)C)c2O)c(=O)n(C)n(C)c1=O)c1ccccc1.

What is the InChIKey of 5-cyano-3-[[1,2-dimethyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The InChIKey is XNUXBEZKMDHWFM-GOSISDBHSA-N. The full InChI is InChI=1S/C25H28N6O4/c1-6-18(16-10-8-7-9-11-16)27-20-21(25(35)31(5)30(4)24(20)34)28-19-13-15(14-26)12-17(22(19)32)23(33)29(2)3/h7-13,18,27-28,32H,6H2,1-5H3/t18-/m1/s1.

What are the key properties of 5-cyano-3-[[1,2-dimethyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

5-cyano-3-[[1,2-dimethyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 476.54 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-3-[[1,2-dimethyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 59996626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).