1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

C20H26N4O — CID 75496190

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCc2ccccc2C1)N1CCCC(c2ncc[nH]2)C1
InChIInChI=1S/C20H26N4O/c1-15(23-11-4-7-18(14-23)19-21-9-10-22-19)20(25)24-12-8-16-5-2-3-6-17(16)13-24/h2-3,5-6,9-10,15,18H,4,7-8,11-14H2,1H3,(H,21,22)
InChIKeyPIRARGJXATUNJE-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.56
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one (PubChem CID 75496190) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
PubChem CID75496190
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCc2ccccc2C1)N1CCCC(c2ncc[nH]2)C1
InChIInChI=1S/C20H26N4O/c1-15(23-11-4-7-18(14-23)19-21-9-10-22-19)20(25)24-12-8-16-5-2-3-6-17(16)13-24/h2-3,5-6,9-10,15,18H,4,7-8,11-14H2,1H3,(H,21,22)
InChIKeyPIRARGJXATUNJE-UHFFFAOYSA-N
XLogP2.56
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
CID 70735417
(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 8651828
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 8596893
3-(1H-imidazol-2-yl)piperidine-1-carboxylic acid
CID 90026172
1-(3-aminopiperidin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119379398
[3-(1H-imidazol-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 110471318
[3-(1H-imidazol-2-yl)piperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 74245727
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561228
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 97125171
(3S)-3-(1H-imidazol-2-yl)-N-[(2R)-2-methyl-3-thiophen-2-ylpropyl]piperidine-1-carboxamide
CID 95967517
1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 70718470
2-(1-benzylpiperidin-4-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
CID 70709077

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one (CID 75496190) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one is CC(C(=O)N1CCc2ccccc2C1)N1CCCC(c2ncc[nH]2)C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one?
The InChIKey is PIRARGJXATUNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-15(23-11-4-7-18(14-23)19-21-9-10-22-19)20(25)24-12-8-16-5-2-3-6-17(16)13-24/h2-3,5-6,9-10,15,18H,4,7-8,11-14H2,1H3,(H,21,22).
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one has a molecular weight of 338.45 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 75496190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).