N-(3-piperazin-1-ylpropyl)isoquinoline-1-carboxamide;dihydrochloride

C17H24Cl2N4O — CID 119392304

IUPACN-(3-piperazin-1-ylpropyl)isoquinoline-1-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCCN1CCNCC1)c1nccc2ccccc12
InChIInChI=1S/C17H22N4O.2ClH/c22-17(20-7-3-11-21-12-9-18-10-13-21)16-15-5-2-1-4-14(15)6-8-19-16;;/h1-2,4-6,8,18H,3,7,9-13H2,(H,20,22);2*1H
InChIKeyOWJJYQUTFFMBOC-UHFFFAOYSA-N
MW371.31 g/mol
LogP2.10
Rot. Bonds5

About N-(3-piperazin-1-ylpropyl)isoquinoline-1-carboxamide;dihydrochloride

N-(3-piperazin-1-ylpropyl)isoquinoline-1-carboxamide;dihydrochloride (PubChem CID 119392304) has the molecular formula C17H24Cl2N4O and a molecular weight of 371.31 g/mol. Its IUPAC name is N-(3-piperazin-1-ylpropyl)isoquinoline-1-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(3-piperazin-1-ylpropyl)isoquinoline-1-carboxamide;dihydrochloride
PubChem CID119392304
Molecular FormulaC17H24Cl2N4O
Molecular Weight371.31 g/mol
Exact Mass370.13
IUPAC NameN-(3-piperazin-1-ylpropyl)isoquinoline-1-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCCN1CCNCC1)c1nccc2ccccc12
InChIInChI=1S/C17H22N4O.2ClH/c22-17(20-7-3-11-21-12-9-18-10-13-21)16-15-5-2-1-4-14(15)6-8-19-16;;/h1-2,4-6,8,18H,3,7,9-13H2,(H,20,22);2*1H
InChIKeyOWJJYQUTFFMBOC-UHFFFAOYSA-N
XLogP2.10
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-piperazin-1-ylpropyl)-1H-indazole-3-carboxamide;hydrochloride
CID 119394197
N-[3-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide
CID 22909497
N-(6-bromohexyl)isoquinoline-1-carboxamide
CID 107847868
N-[3-oxo-3-(3-piperazin-1-ylpropylamino)propyl]naphthalene-2-carboxamide;hydrochloride
CID 119393815
N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]isoquinoline-1-carboxamide
CID 107487027
2-(1,2-benzoxazol-3-yl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 119394354
N-[3-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide
CID 22909402
N-(3-piperazin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride
CID 119391130
2-methoxy-N-(3-piperazin-1-ylpropyl)pyridine-3-carboxamide
CID 62874313
1-phenyl-N-(3-piperazin-1-ylpropyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 119391794
5-(furan-2-yl)-N-(3-piperazin-1-ylpropyl)-1H-pyrazole-3-carboxamide;hydrochloride
CID 119393280
N-(4-cyanobutyl)isoquinoline-1-carboxamide
CID 63296934

Frequently Asked Questions

What is the IUPAC name of N-(3-piperazin-1-ylpropyl)isoquinoline-1-carboxamide;dihydrochloride?
The IUPAC name of N-(3-piperazin-1-ylpropyl)isoquinoline-1-carboxamide;dihydrochloride (CID 119392304) is N-(3-piperazin-1-ylpropyl)isoquinoline-1-carboxamide;dihydrochloride.
What is the SMILES notation for N-(3-piperazin-1-ylpropyl)isoquinoline-1-carboxamide;dihydrochloride?
The canonical SMILES for N-(3-piperazin-1-ylpropyl)isoquinoline-1-carboxamide;dihydrochloride is Cl.Cl.O=C(NCCCN1CCNCC1)c1nccc2ccccc12.
What is the InChIKey of N-(3-piperazin-1-ylpropyl)isoquinoline-1-carboxamide;dihydrochloride?
The InChIKey is OWJJYQUTFFMBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O.2ClH/c22-17(20-7-3-11-21-12-9-18-10-13-21)16-15-5-2-1-4-14(15)6-8-19-16;;/h1-2,4-6,8,18H,3,7,9-13H2,(H,20,22);2*1H.
What are the key properties of N-(3-piperazin-1-ylpropyl)isoquinoline-1-carboxamide;dihydrochloride?
N-(3-piperazin-1-ylpropyl)isoquinoline-1-carboxamide;dihydrochloride has a molecular weight of 371.31 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-piperazin-1-ylpropyl)isoquinoline-1-carboxamide;dihydrochloride is sourced from PubChem (CID 119392304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).