2-(3-oxo-3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride

C17H25ClN4O2 — CID 120980475

IUPAC2-(3-oxo-3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
SMILESCl.NC(=O)C1Cc2ccccc2CN1CCC(=O)N1CCNCC1
InChIInChI=1S/C17H24N4O2.ClH/c18-17(23)15-11-13-3-1-2-4-14(13)12-21(15)8-5-16(22)20-9-6-19-7-10-20;/h1-4,15,19H,5-12H2,(H2,18,23);1H
InChIKeyGLJSFNAJFOWGEI-UHFFFAOYSA-N
MW352.87 g/mol
LogP0.14
Rot. Bonds4

About 2-(3-oxo-3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride

2-(3-oxo-3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride (PubChem CID 120980475) has the molecular formula C17H25ClN4O2 and a molecular weight of 352.87 g/mol. Its IUPAC name is 2-(3-oxo-3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(3-oxo-3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
PubChem CID120980475
Molecular FormulaC17H25ClN4O2
Molecular Weight352.87 g/mol
Exact Mass352.17
IUPAC Name2-(3-oxo-3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
SMILESCl.NC(=O)C1Cc2ccccc2CN1CCC(=O)N1CCNCC1
InChIInChI=1S/C17H24N4O2.ClH/c18-17(23)15-11-13-3-1-2-4-14(13)12-21(15)8-5-16(22)20-9-6-19-7-10-20;/h1-4,15,19H,5-12H2,(H2,18,23);1H
InChIKeyGLJSFNAJFOWGEI-UHFFFAOYSA-N
XLogP0.14
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-oxo-3-(propan-2-ylamino)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42957759
1-(3-oxo-3-piperazin-1-ylpropyl)piperidine-2-carboxamide;hydrochloride
CID 120980433
(3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41036854
(3R)-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 39983627
(3S)-2-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935265
(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 59118666
2-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61405141
[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 119929953
(3S)-2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104896002
(3S)-2-[3-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55936094
(3S)-2-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95586050
(3S)-2-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55941287

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride?
The IUPAC name of 2-(3-oxo-3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride (CID 120980475) is 2-(3-oxo-3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for 2-(3-oxo-3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride?
The canonical SMILES for 2-(3-oxo-3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride is Cl.NC(=O)C1Cc2ccccc2CN1CCC(=O)N1CCNCC1.
What is the InChIKey of 2-(3-oxo-3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride?
The InChIKey is GLJSFNAJFOWGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2.ClH/c18-17(23)15-11-13-3-1-2-4-14(13)12-21(15)8-5-16(22)20-9-6-19-7-10-20;/h1-4,15,19H,5-12H2,(H2,18,23);1H.
What are the key properties of 2-(3-oxo-3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride?
2-(3-oxo-3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride has a molecular weight of 352.87 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 120980475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).