ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone

C19H24N2O2 — CID 145399194

IUPACethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone
SMILESCC.CC(=O)C1CCN(C(=O)c2nccc3ccccc23)CC1
InChIInChI=1S/C17H18N2O2.C2H6/c1-12(20)13-7-10-19(11-8-13)17(21)16-15-5-3-2-4-14(15)6-9-18-16;1-2/h2-6,9,13H,7-8,10-11H2,1H3;1-2H3
InChIKeyVKFLFWXSYAUMJV-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.70
Rot. Bonds2

About ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone

ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone (PubChem CID 145399194) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Nameethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone
PubChem CID145399194
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Nameethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone
SMILESCC.CC(=O)C1CCN(C(=O)c2nccc3ccccc23)CC1
InChIInChI=1S/C17H18N2O2.C2H6/c1-12(20)13-7-10-19(11-8-13)17(21)16-15-5-3-2-4-14(15)6-9-18-16;1-2/h2-6,9,13H,7-8,10-11H2,1H3;1-2H3
InChIKeyVKFLFWXSYAUMJV-UHFFFAOYSA-N
XLogP3.70
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

isoquinolin-1-yl-[3-(methylamino)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119413779
1-[(6S)-1-(isoquinoline-1-carbonyl)-6-methylpiperidin-3-yl]ethanone
CID 134465241
(3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone
CID 106671738
[(3S)-3-hydroxypiperidin-1-yl]-isoquinolin-1-ylmethanone
CID 107224794
1-[4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 6733703
isoquinolin-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 126889202
isoquinolin-1-yl-[3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone
CID 75503683
isoquinolin-1-yl-[4-(3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methanone
CID 92603256
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-isoquinolin-1-ylmethanone
CID 90629831
1-(azepan-1-yl)-2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethanone
CID 60602385
[(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 164633243
3,6-dihydro-2H-pyridin-1-yl(isoquinolin-1-yl)methanone
CID 141178399

Frequently Asked Questions

What is the IUPAC name of ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone?
The IUPAC name of ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone (CID 145399194) is ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone.
What is the SMILES notation for ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone?
The canonical SMILES for ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone is CC.CC(=O)C1CCN(C(=O)c2nccc3ccccc23)CC1.
What is the InChIKey of ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone?
The InChIKey is VKFLFWXSYAUMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2.C2H6/c1-12(20)13-7-10-19(11-8-13)17(21)16-15-5-3-2-4-14(15)6-9-18-16;1-2/h2-6,9,13H,7-8,10-11H2,1H3;1-2H3.
What are the key properties of ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone?
ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone has a molecular weight of 312.41 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 145399194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).