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2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide

C22H32N6O5 — CID 20772554

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide
SMILESCC(C)NC(=O)C(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)n(C)[nH]c1=O)C(C)C
InChIInChI=1S/C22H32N6O5/c1-11(2)15(19(30)23-12(3)4)25-16-17(22(33)28(7)26-20(16)31)24-14-10-8-9-13(18(14)29)21(32)27(5)6/h8-12,15,24-25,29H,1-7H3,(H,23,30)(H,26,31)
InChIKeyQICJGCZUWHNMCL-UHFFFAOYSA-N
MW460.54 g/mol
LogP1.19
Rot. Bonds8

About 2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide

2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide (PubChem CID 20772554) has the molecular formula C22H32N6O5 and a molecular weight of 460.54 g/mol. Its IUPAC name is 2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide
PubChem CID20772554
Molecular FormulaC22H32N6O5
Molecular Weight460.54 g/mol
Exact Mass460.24
IUPAC Name2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide
SMILESCC(C)NC(=O)C(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)n(C)[nH]c1=O)C(C)C
InChIInChI=1S/C22H32N6O5/c1-11(2)15(19(30)23-12(3)4)25-16-17(22(33)28(7)26-20(16)31)24-14-10-8-9-13(18(14)29)21(32)27(5)6/h8-12,15,24-25,29H,1-7H3,(H,23,30)(H,26,31)
InChIKeyQICJGCZUWHNMCL-UHFFFAOYSA-N
XLogP1.19
TPSA148.56 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 51.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide?
The IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide (CID 20772554) is 2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide.
What is the SMILES notation for 2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide?
The canonical SMILES for 2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide is CC(C)NC(=O)C(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)n(C)[nH]c1=O)C(C)C.
What is the InChIKey of 2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide?
The InChIKey is QICJGCZUWHNMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O5/c1-11(2)15(19(30)23-12(3)4)25-16-17(22(33)28(7)26-20(16)31)24-14-10-8-9-13(18(14)29)21(32)27(5)6/h8-12,15,24-25,29H,1-7H3,(H,23,30)(H,26,31).
What are the key properties of 2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide?
2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide has a molecular weight of 460.54 g/mol, XLogP of 1.19, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide is sourced from PubChem (CID 20772554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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