N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide

C24H27ClN4O — CID 11654739

IUPACN-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cc2ccccc2cn1
InChIInChI=1S/C24H27ClN4O/c25-21-8-5-9-22(17-21)29-14-12-28(13-15-29)11-4-3-10-26-24(30)23-16-19-6-1-2-7-20(19)18-27-23/h1-2,5-9,16-18H,3-4,10-15H2,(H,26,30)
InChIKeyUPKZNVQHJZHSGN-UHFFFAOYSA-N
MW422.96 g/mol
LogP4.22
Rot. Bonds7

About N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide

N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide (PubChem CID 11654739) has the molecular formula C24H27ClN4O and a molecular weight of 422.96 g/mol. Its IUPAC name is N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
PubChem CID11654739
Molecular FormulaC24H27ClN4O
Molecular Weight422.96 g/mol
Exact Mass422.19
IUPAC NameN-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cc2ccccc2cn1
InChIInChI=1S/C24H27ClN4O/c25-21-8-5-9-22(17-21)29-14-12-28(13-15-29)11-4-3-10-26-24(30)23-16-19-6-1-2-7-20(19)18-27-23/h1-2,5-9,16-18H,3-4,10-15H2,(H,26,30)
InChIKeyUPKZNVQHJZHSGN-UHFFFAOYSA-N
XLogP4.22
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide
CID 1345
N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butyl)-4-(pyridin-2-yl)benzamide
CID 9826580
PG-01037
CID 11477180
N-[(2r)-Butan-2-Yl]-1-(2-Chlorophenyl)-N-Methylisoquinoline-3-Carboxamide
CID 24839733
4-Chloro-N-((R)-1-(cis-4-(6-fluoroquinolin-4-yl)cyclohexyl)ethyl)benzamide
CID 121318866
(4-Chlorophenyl)-[4-(7-chloro-4-quinolinyl)-1-piperazinyl]methanone
CID 1251584
n-(2-Aminophenyl)-4-{3-chloro-5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}benzamide
CID 11712071
1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide C-11
CID 450825
N-[(2S)-butan-2-yl]-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide
CID 6603767
N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-fluorobenzamide
CID 6473490
N-(2-aminophenyl)-4-(3-chloro-5-{[4-(propan-2-yl)piperazin-1-yl]methyl}pyridin-2-yl)benzamide
CID 11597868
7-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 73356493

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide?
The IUPAC name of N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide (CID 11654739) is N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide is O=C(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cc2ccccc2cn1.
What is the InChIKey of N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide?
The InChIKey is UPKZNVQHJZHSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O/c25-21-8-5-9-22(17-21)29-14-12-28(13-15-29)11-4-3-10-26-24(30)23-16-19-6-1-2-7-20(19)18-27-23/h1-2,5-9,16-18H,3-4,10-15H2,(H,26,30).
What are the key properties of N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide?
N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide has a molecular weight of 422.96 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 11654739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).