7-chloro-3-piperazin-1-ylisoquinoline

C13H14ClN3 — CID 13025580

IUPAC7-chloro-3-piperazin-1-ylisoquinoline
SMILESClc1ccc2cc(N3CCNCC3)ncc2c1
InChIInChI=1S/C13H14ClN3/c14-12-2-1-10-8-13(16-9-11(10)7-12)17-5-3-15-4-6-17/h1-2,7-9,15H,3-6H2
InChIKeyKWVHZQRVHVMMIK-UHFFFAOYSA-N
MW247.73 g/mol
LogP2.30
Rot. Bonds1

About 7-chloro-3-piperazin-1-ylisoquinoline

7-chloro-3-piperazin-1-ylisoquinoline (PubChem CID 13025580) has the molecular formula C13H14ClN3 and a molecular weight of 247.73 g/mol. Its IUPAC name is 7-chloro-3-piperazin-1-ylisoquinoline.

Molecular Properties

Compound Name7-chloro-3-piperazin-1-ylisoquinoline
PubChem CID13025580
Molecular FormulaC13H14ClN3
Molecular Weight247.73 g/mol
Exact Mass247.09
IUPAC Name7-chloro-3-piperazin-1-ylisoquinoline
SMILESClc1ccc2cc(N3CCNCC3)ncc2c1
InChIInChI=1S/C13H14ClN3/c14-12-2-1-10-8-13(16-9-11(10)7-12)17-5-3-15-4-6-17/h1-2,7-9,15H,3-6H2
InChIKeyKWVHZQRVHVMMIK-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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-piperazin-1-ylisoquinoline?
The IUPAC name of 7-chloro-3-piperazin-1-ylisoquinoline (CID 13025580) is 7-chloro-3-piperazin-1-ylisoquinoline.
What is the SMILES notation for 7-chloro-3-piperazin-1-ylisoquinoline?
The canonical SMILES for 7-chloro-3-piperazin-1-ylisoquinoline is Clc1ccc2cc(N3CCNCC3)ncc2c1.
What is the InChIKey of 7-chloro-3-piperazin-1-ylisoquinoline?
The InChIKey is KWVHZQRVHVMMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3/c14-12-2-1-10-8-13(16-9-11(10)7-12)17-5-3-15-4-6-17/h1-2,7-9,15H,3-6H2.
What are the key properties of 7-chloro-3-piperazin-1-ylisoquinoline?
7-chloro-3-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 7-chloro-3-piperazin-1-ylisoquinoline is sourced from PubChem (CID 13025580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).