2-hydroxy-3-[[2-methyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-4-yl]amino]benzamide

C21H23N5O4 — CID 59996654

IUPAC2-hydroxy-3-[[2-methyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-4-yl]amino]benzamide
SMILESCC[C@@H](Nc1c(Nc2cccc(C(N)=O)c2O)c(=O)n(C)[nH]c1=O)c1ccccc1
InChIInChI=1S/C21H23N5O4/c1-3-14(12-8-5-4-6-9-12)23-16-17(21(30)26(2)25-20(16)29)24-15-11-7-10-13(18(15)27)19(22)28/h4-11,14,23-24,27H,3H2,1-2H3,(H2,22,28)(H,25,29)/t14-/m1/s1
InChIKeyFBOZWLGRGFRIDW-CQSZACIVSA-N
MW409.45 g/mol
LogP2.18
Rot. Bonds7

About 2-hydroxy-3-[[2-methyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-4-yl]amino]benzamide

2-hydroxy-3-[[2-methyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-4-yl]amino]benzamide (PubChem CID 59996654) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 2-hydroxy-3-[[2-methyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-hydroxy-3-[[2-methyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-4-yl]amino]benzamide
PubChem CID59996654
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name2-hydroxy-3-[[2-methyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-4-yl]amino]benzamide
SMILESCC[C@@H](Nc1c(Nc2cccc(C(N)=O)c2O)c(=O)n(C)[nH]c1=O)c1ccccc1
InChIInChI=1S/C21H23N5O4/c1-3-14(12-8-5-4-6-9-12)23-16-17(21(30)26(2)25-20(16)29)24-15-11-7-10-13(18(15)27)19(22)28/h4-11,14,23-24,27H,3H2,1-2H3,(H2,22,28)(H,25,29)/t14-/m1/s1
InChIKeyFBOZWLGRGFRIDW-CQSZACIVSA-N
XLogP2.18
TPSA142.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-ethyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N-methylbenzamide
CID 59996704
5-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-2-methyl-4-(1-phenylpropylamino)-1H-pyridazine-3,6-dione
CID 20772808
3-[[2-benzyl-3,6-dioxo-5-(1-phenylpropylamino)-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772629
2-hydroxy-N,N-dimethyl-3-[[1-methyl-3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]benzamide
CID 59996766
2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-(1-phenylmethoxybutan-2-ylamino)-1H-pyridazin-4-yl]amino]benzamide
CID 20772715
4-hydroxy-N,N,1-trimethyl-3-[[2-methyl-3,6-dioxo-4-(1-phenylpropylamino)-1H-pyridazin-5-yl]amino]pyrazole-5-carboxamide
CID 54714162
2-hydroxy-3-[[4-(1-methoxybutan-2-ylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-N,N-dimethylbenzamide
CID 20772558
2-amino-3-(1-phenylpropylamino)benzamide
CID 115545839
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
3-[[4-(benzylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N-methylbenzamide;ethane
CID 142262625
3-[[2-ethyl-3,6-dioxo-5-(1-thiophen-2-ylpropylamino)-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772660
1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid
CID 58736707

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[[2-methyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-4-yl]amino]benzamide?
The IUPAC name of 2-hydroxy-3-[[2-methyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-4-yl]amino]benzamide (CID 59996654) is 2-hydroxy-3-[[2-methyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-4-yl]amino]benzamide.
What is the SMILES notation for 2-hydroxy-3-[[2-methyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-4-yl]amino]benzamide?
The canonical SMILES for 2-hydroxy-3-[[2-methyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-4-yl]amino]benzamide is CC[C@@H](Nc1c(Nc2cccc(C(N)=O)c2O)c(=O)n(C)[nH]c1=O)c1ccccc1.
What is the InChIKey of 2-hydroxy-3-[[2-methyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-4-yl]amino]benzamide?
The InChIKey is FBOZWLGRGFRIDW-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-3-14(12-8-5-4-6-9-12)23-16-17(21(30)26(2)25-20(16)29)24-15-11-7-10-13(18(15)27)19(22)28/h4-11,14,23-24,27H,3H2,1-2H3,(H2,22,28)(H,25,29)/t14-/m1/s1.
What are the key properties of 2-hydroxy-3-[[2-methyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-4-yl]amino]benzamide?
2-hydroxy-3-[[2-methyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-4-yl]amino]benzamide has a molecular weight of 409.45 g/mol, XLogP of 2.18, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[[2-methyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-4-yl]amino]benzamide is sourced from PubChem (CID 59996654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).