2-[[1-(isoquinoline-1-carbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one

C24H22N4O2S — CID 16670984

IUPAC2-[[1-(isoquinoline-1-carbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
SMILESO=C(c1nccc2ccccc12)N1CCC(Cn2nc(-c3cccs3)ccc2=O)CC1
InChIInChI=1S/C24H22N4O2S/c29-22-8-7-20(21-6-3-15-31-21)26-28(22)16-17-10-13-27(14-11-17)24(30)23-19-5-2-1-4-18(19)9-12-25-23/h1-9,12,15,17H,10-11,13-14,16H2
InChIKeyVTEWRMUYLCFHOL-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.07
Rot. Bonds4

About 2-[[1-(isoquinoline-1-carbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one

2-[[1-(isoquinoline-1-carbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one (PubChem CID 16670984) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-[[1-(isoquinoline-1-carbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(isoquinoline-1-carbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
PubChem CID16670984
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name2-[[1-(isoquinoline-1-carbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
SMILESO=C(c1nccc2ccccc12)N1CCC(Cn2nc(-c3cccs3)ccc2=O)CC1
InChIInChI=1S/C24H22N4O2S/c29-22-8-7-20(21-6-3-15-31-21)26-28(22)16-17-10-13-27(14-11-17)24(30)23-19-5-2-1-4-18(19)9-12-25-23/h1-9,12,15,17H,10-11,13-14,16H2
InChIKeyVTEWRMUYLCFHOL-UHFFFAOYSA-N
XLogP4.07
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[1-(isoquinoline-1-carbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one with MolForge

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Related Compounds

2-[[1-(isoquinoline-1-carbonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126929610
2-[[1-(isoquinoline-1-carbonyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126864694
2-[[1-(4-methoxycyclohexanecarbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
CID 16669529
2-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
CID 95791832
2-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
CID 46959195
2-[2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethyl]-6-pyridin-4-ylpyridazin-3-one
CID 126915791
ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone
CID 145399194
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl(isoquinolin-1-yl)methanone
CID 47084025
6-thiophen-2-yl-2-[[(3S)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]methyl]pyridazin-3-one
CID 16672134
2-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
CID 16671160
2-[[1-(2-fluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one
CID 126852409
1-(cyclopropylmethyl)-3-thiophen-2-ylpyrazole-5-carboxylic acid
CID 121211052

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(isoquinoline-1-carbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The IUPAC name of 2-[[1-(isoquinoline-1-carbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one (CID 16670984) is 2-[[1-(isoquinoline-1-carbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one.
What is the SMILES notation for 2-[[1-(isoquinoline-1-carbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The canonical SMILES for 2-[[1-(isoquinoline-1-carbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one is O=C(c1nccc2ccccc12)N1CCC(Cn2nc(-c3cccs3)ccc2=O)CC1.
What is the InChIKey of 2-[[1-(isoquinoline-1-carbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The InChIKey is VTEWRMUYLCFHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c29-22-8-7-20(21-6-3-15-31-21)26-28(22)16-17-10-13-27(14-11-17)24(30)23-19-5-2-1-4-18(19)9-12-25-23/h1-9,12,15,17H,10-11,13-14,16H2.
What are the key properties of 2-[[1-(isoquinoline-1-carbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
2-[[1-(isoquinoline-1-carbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 430.53 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(isoquinoline-1-carbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 16670984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).