1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone

C17H22N2O2 — CID 17127006

IUPAC1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C17H22N2O2/c1-13(20)18-9-7-15(8-10-18)17(21)19-11-6-14-4-2-3-5-16(14)12-19/h2-5,15H,6-12H2,1H3
InChIKeyKMDCRHANDVXAPM-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.83
Rot. Bonds1

About 1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone

1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone (PubChem CID 17127006) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
PubChem CID17127006
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C17H22N2O2/c1-13(20)18-9-7-15(8-10-18)17(21)19-11-6-14-4-2-3-5-16(14)12-19/h2-5,15H,6-12H2,1H3
InChIKeyKMDCRHANDVXAPM-UHFFFAOYSA-N
XLogP1.83
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclohexyl-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]methanone
CID 38382766
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 2594222
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methoxybenzoyl)piperidin-4-yl]methanone
CID 38383791
2-(1-acetylpiperidine-4-carbonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 58147293
3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)piperidin-4-yl]methanone
CID 131917103
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]ethanone
CID 119103450
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 113004619
3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylsulfonylphenyl)piperidin-4-yl]methanone
CID 171998151
2-(4-chlorophenyl)-1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 33335069
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 34178153
(3-aminocyclopentyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 66030477

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone (CID 17127006) is 1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone?
The InChIKey is KMDCRHANDVXAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-13(20)18-9-7-15(8-10-18)17(21)19-11-6-14-4-2-3-5-16(14)12-19/h2-5,15H,6-12H2,1H3.
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone?
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone has a molecular weight of 286.37 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 17127006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).