3-chloro-1-piperazin-1-ylisoquinoline

C13H14ClN3 — CID 23155794

IUPAC3-chloro-1-piperazin-1-ylisoquinoline
SMILESClc1cc2ccccc2c(N2CCNCC2)n1
InChIInChI=1S/C13H14ClN3/c14-12-9-10-3-1-2-4-11(10)13(16-12)17-7-5-15-6-8-17/h1-4,9,15H,5-8H2
InChIKeyHXFMSBAZIBPWDD-UHFFFAOYSA-N
MW247.73 g/mol
LogP2.30
Rot. Bonds1

About 3-chloro-1-piperazin-1-ylisoquinoline

3-chloro-1-piperazin-1-ylisoquinoline (PubChem CID 23155794) has the molecular formula C13H14ClN3 and a molecular weight of 247.73 g/mol. Its IUPAC name is 3-chloro-1-piperazin-1-ylisoquinoline.

Molecular Properties

Compound Name3-chloro-1-piperazin-1-ylisoquinoline
PubChem CID23155794
Molecular FormulaC13H14ClN3
Molecular Weight247.73 g/mol
Exact Mass247.09
IUPAC Name3-chloro-1-piperazin-1-ylisoquinoline
SMILESClc1cc2ccccc2c(N2CCNCC2)n1
InChIInChI=1S/C13H14ClN3/c14-12-9-10-3-1-2-4-11(10)13(16-12)17-7-5-15-6-8-17/h1-4,9,15H,5-8H2
InChIKeyHXFMSBAZIBPWDD-UHFFFAOYSA-N
XLogP2.30
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylsulfonylphenyl)-1-piperazin-1-ylisoquinoline
CID 22503454
1-[3-(3-chloroisoquinolin-1-yl)-1,3-diazetidin-1-yl]propan-1-one
CID 59354947
1-(3-chloroisoquinolin-1-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 154878498
8-chloro-3-methyl-2-piperazin-1-ylquinoline
CID 84638749
3-piperazin-1-yl-2H-isoquinolin-1-one
CID 54939199
1-benzyl-6,7-dichloro-4-piperazin-1-ylphthalazine
CID 135165515
1-(3,5,6-trichloro-2-pyridinyl)piperazine
CID 103607077
3-bromo-2-piperazin-1-ylquinoline;hydrochloride
CID 166485617
4-(8-fluoro-2-methoxy-4-piperazin-1-ylquinazolin-7-yl)naphthalen-2-ol
CID 170793455
1-[1-(3-chloroisoquinolin-1-yl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 154878520
7-chloro-3-piperazin-1-yl-1,2-benzothiazole
CID 71314807
7-chloro-6-phenyl-4-piperazin-1-ylquinazoline
CID 118018983

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-piperazin-1-ylisoquinoline?
The IUPAC name of 3-chloro-1-piperazin-1-ylisoquinoline (CID 23155794) is 3-chloro-1-piperazin-1-ylisoquinoline.
What is the SMILES notation for 3-chloro-1-piperazin-1-ylisoquinoline?
The canonical SMILES for 3-chloro-1-piperazin-1-ylisoquinoline is Clc1cc2ccccc2c(N2CCNCC2)n1.
What is the InChIKey of 3-chloro-1-piperazin-1-ylisoquinoline?
The InChIKey is HXFMSBAZIBPWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3/c14-12-9-10-3-1-2-4-11(10)13(16-12)17-7-5-15-6-8-17/h1-4,9,15H,5-8H2.
What are the key properties of 3-chloro-1-piperazin-1-ylisoquinoline?
3-chloro-1-piperazin-1-ylisoquinoline has a molecular weight of 247.73 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-piperazin-1-ylisoquinoline is sourced from PubChem (CID 23155794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).