3-acetyl-1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one

C23H28N4O3 — CID 144808005

IUPAC3-acetyl-1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one
SMILESCCCCc1cn(C2(Cn3cc(O)c(=O)c(C(C)=O)n3)CCCC2)c2ncccc12
InChIInChI=1S/C23H28N4O3/c1-3-4-8-17-13-27(22-18(17)9-7-12-24-22)23(10-5-6-11-23)15-26-14-19(29)21(30)20(25-26)16(2)28/h7,9,12-14,29H,3-6,8,10-11,15H2,1-2H3
InChIKeyPPSKENMGBSFZJS-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.81
Rot. Bonds7

About 3-acetyl-1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one

3-acetyl-1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one (PubChem CID 144808005) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 3-acetyl-1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one.

Molecular Properties

Compound Name3-acetyl-1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one
PubChem CID144808005
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name3-acetyl-1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one
SMILESCCCCc1cn(C2(Cn3cc(O)c(=O)c(C(C)=O)n3)CCCC2)c2ncccc12
InChIInChI=1S/C23H28N4O3/c1-3-4-8-17-13-27(22-18(17)9-7-12-24-22)23(10-5-6-11-23)15-26-14-19(29)21(30)20(25-26)16(2)28/h7,9,12-14,29H,3-6,8,10-11,15H2,1-2H3
InChIKeyPPSKENMGBSFZJS-UHFFFAOYSA-N
XLogP3.81
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-hydroxy-4-oxo-1-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]pyridazine-3-carboxylic acid
CID 123399268
3-[(tert-butylamino)methyl]-1-[[1-(3-chloropyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one
CID 123345805
1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-1-[2,6-di(propan-2-yl)phenyl]urea
CID 54484344
5-hydroxy-1-[[1-(3-methoxypyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-N-methyl-4-oxopyridazine-3-carboxamide;5-hydroxy-N-methyl-1-[[1-(5-methylquinolin-7-yl)cyclopentyl]methyl]-4-oxopyridazine-3-carboxamide
CID 144807883
5-hydroxy-4-oxo-1-[[1-[3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]cyclopentyl]methyl]pyridine-3-carboxylic acid
CID 58067628
ethane;1-[[1-(4-fluoroindol-1-yl)cyclopentyl]methyl]-5-hydroxy-N-methyl-4-oxopyridazine-3-carboxamide;5-hydroxy-N-methyl-1-[[1-[(3-methylpyrrolo[2,3-b]pyridin-1-yl)methyl]cyclopentyl]methyl]-4-oxopyridazine-3-carboxamide
CID 144807972
1-[2,6-di(propan-2-yl)phenyl]-1-[[1-(3-propylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea
CID 67794157
5-hydroxy-4-oxo-1-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]pyridine-3-carboxylic acid
CID 90429399
N,6-dimethyl-5-[(methylideneamino)methylideneamino]-1-[[1-(3-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-4-oxopyridazine-3-carboxamide
CID 139351058
3-butyl-1-hexyl-4-hydroxy-1,8-naphthyridin-2-one
CID 54734724
1-[[2-(4-tert-butylphenyl)phenyl]methyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid;1-(2-cyclohexyl-2-phenylethyl)-5-hydroxy-N-methyl-4-oxopyridazine-3-carboxamide;1-(2-cyclopentyl-2-phenylethyl)-5-hydroxy-N-methyl-4-oxopyridazine-3-carboxamide;N-cyclopropyl-5-hydroxy-1-[[1-(3-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-4-oxopyridazine-3-carboxamide;1-(2,2-diphenylethyl)-5-hydroxy-N-methyl-4-oxopyridazine-3-carboxamide;5-hydroxy-N-methyl-1-[[1-(4-methylphenyl)cyclopropyl]methyl]-4-oxopyridazine-3-carboxamide;5-hydroxy-N-methyl-4-oxo-1-[(2-phenylphenyl)methyl]pyridazine-3-carboxamide;5-hydroxy-1-[[1-(4-methylphenyl)cyclopropyl]methyl]-4-oxopyridazine-3-carboxylic acid
CID 161390849
(1-pentylpyrrolo[2,3-b]pyridin-3-yl)methanamine
CID 66415692

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one?
The IUPAC name of 3-acetyl-1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one (CID 144808005) is 3-acetyl-1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one.
What is the SMILES notation for 3-acetyl-1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one?
The canonical SMILES for 3-acetyl-1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one is CCCCc1cn(C2(Cn3cc(O)c(=O)c(C(C)=O)n3)CCCC2)c2ncccc12.
What is the InChIKey of 3-acetyl-1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one?
The InChIKey is PPSKENMGBSFZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-3-4-8-17-13-27(22-18(17)9-7-12-24-22)23(10-5-6-11-23)15-26-14-19(29)21(30)20(25-26)16(2)28/h7,9,12-14,29H,3-6,8,10-11,15H2,1-2H3.
What are the key properties of 3-acetyl-1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one?
3-acetyl-1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one has a molecular weight of 408.50 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one is sourced from PubChem (CID 144808005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).