1-isoquinolin-5-yl-2-piperidin-3-ylethanone

C16H18N2O — CID 116564336

IUPAC1-isoquinolin-5-yl-2-piperidin-3-ylethanone
SMILESO=C(CC1CCCNC1)c1cccc2cnccc12
InChIInChI=1S/C16H18N2O/c19-16(9-12-3-2-7-17-10-12)15-5-1-4-13-11-18-8-6-14(13)15/h1,4-6,8,11-12,17H,2-3,7,9-10H2
InChIKeyUTFUDXXFSKHYRY-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.81
Rot. Bonds3

About 1-isoquinolin-5-yl-2-piperidin-3-ylethanone

1-isoquinolin-5-yl-2-piperidin-3-ylethanone (PubChem CID 116564336) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-2-piperidin-3-ylethanone.

Molecular Properties

Compound Name1-isoquinolin-5-yl-2-piperidin-3-ylethanone
PubChem CID116564336
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name1-isoquinolin-5-yl-2-piperidin-3-ylethanone
SMILESO=C(CC1CCCNC1)c1cccc2cnccc12
InChIInChI=1S/C16H18N2O/c19-16(9-12-3-2-7-17-10-12)15-5-1-4-13-11-18-8-6-14(13)15/h1,4-6,8,11-12,17H,2-3,7,9-10H2
InChIKeyUTFUDXXFSKHYRY-UHFFFAOYSA-N
XLogP2.81
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclohexyl-1-isoquinolin-5-ylpropan-1-one
CID 114970896
1-(2,3-dimethylphenyl)-2-piperidin-3-ylethanone
CID 116564167
isoquinolin-5-yl-(3-methylpiperidin-4-yl)methanone
CID 114278955
N-isoquinolin-5-ylpiperidine-3-carboxamide
CID 43702210
5-[4-(piperidin-3-ylmethyl)triazol-1-yl]isoquinoline
CID 146107072
(3-ethylcyclohexyl)-isoquinolin-5-ylmethanone
CID 65402119
2-piperidin-3-yl-N-(pyridin-3-ylmethyl)acetamide
CID 62675411
1-(2-phenylquinolin-4-yl)-2-piperidin-3-ylethanone
CID 12799874
4-hydroxy-1-isoquinolin-5-ylbutan-1-one
CID 106677466
1-isoquinolin-5-yl-2-methylsulfanylethanone
CID 62813335
isoquinolin-5-yl-(2-methylpyrrolidin-3-yl)methanone
CID 116592253
1-isoquinolin-5-yl-2-methylsulfonylethanone
CID 55119378

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-2-piperidin-3-ylethanone?
The IUPAC name of 1-isoquinolin-5-yl-2-piperidin-3-ylethanone (CID 116564336) is 1-isoquinolin-5-yl-2-piperidin-3-ylethanone.
What is the SMILES notation for 1-isoquinolin-5-yl-2-piperidin-3-ylethanone?
The canonical SMILES for 1-isoquinolin-5-yl-2-piperidin-3-ylethanone is O=C(CC1CCCNC1)c1cccc2cnccc12.
What is the InChIKey of 1-isoquinolin-5-yl-2-piperidin-3-ylethanone?
The InChIKey is UTFUDXXFSKHYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c19-16(9-12-3-2-7-17-10-12)15-5-1-4-13-11-18-8-6-14(13)15/h1,4-6,8,11-12,17H,2-3,7,9-10H2.
What are the key properties of 1-isoquinolin-5-yl-2-piperidin-3-ylethanone?
1-isoquinolin-5-yl-2-piperidin-3-ylethanone has a molecular weight of 254.33 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yl-2-piperidin-3-ylethanone is sourced from PubChem (CID 116564336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).