3-chloro-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoquinoline

C19H19ClN4 — CID 154878499

IUPAC3-chloro-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoquinoline
SMILESClc1cc2ccccc2c(N2CCN(Cc3cccnc3)CC2)n1
InChIInChI=1S/C19H19ClN4/c20-18-12-16-5-1-2-6-17(16)19(22-18)24-10-8-23(9-11-24)14-15-4-3-7-21-13-15/h1-7,12-13H,8-11,14H2
InChIKeyVWQNCMSLSFIPDH-UHFFFAOYSA-N
MW338.84 g/mol
LogP3.61
Rot. Bonds3

About 3-chloro-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoquinoline

3-chloro-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoquinoline (PubChem CID 154878499) has the molecular formula C19H19ClN4 and a molecular weight of 338.84 g/mol. Its IUPAC name is 3-chloro-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoquinoline.

Molecular Properties

Compound Name3-chloro-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoquinoline
PubChem CID154878499
Molecular FormulaC19H19ClN4
Molecular Weight338.84 g/mol
Exact Mass338.13
IUPAC Name3-chloro-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoquinoline
SMILESClc1cc2ccccc2c(N2CCN(Cc3cccnc3)CC2)n1
InChIInChI=1S/C19H19ClN4/c20-18-12-16-5-1-2-6-17(16)19(22-18)24-10-8-23(9-11-24)14-15-4-3-7-21-13-15/h1-7,12-13H,8-11,14H2
InChIKeyVWQNCMSLSFIPDH-UHFFFAOYSA-N
XLogP3.61
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(naphthalen-1-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine
CID 770178
3-methyl-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoline
CID 166225630
1-(3-chloro-4-pyridinyl)-4-(pyridin-3-ylmethyl)piperazine
CID 133351662
[3-(4-benzylpiperazin-1-yl)-4-pyridinyl]methanol
CID 105066656
3-chloro-1-piperazin-1-ylisoquinoline
CID 23155794
1-(5-chloro-2-methylphenyl)-4-(pyridin-3-ylmethyl)piperazine
CID 78845508
1-benzyl-4-[4-(chloromethyl)-3-pyridinyl]piperazine
CID 105067248
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxaline
CID 33378276
6-(azepan-1-yl)-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine
CID 42199545
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
4-(4-benzylpiperazin-1-yl)-5-chloropyrimidine
CID 130167475
1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)piperazine;trihydrobromide
CID 68939346

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoquinoline?
The IUPAC name of 3-chloro-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoquinoline (CID 154878499) is 3-chloro-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoquinoline.
What is the SMILES notation for 3-chloro-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoquinoline?
The canonical SMILES for 3-chloro-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoquinoline is Clc1cc2ccccc2c(N2CCN(Cc3cccnc3)CC2)n1.
What is the InChIKey of 3-chloro-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoquinoline?
The InChIKey is VWQNCMSLSFIPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4/c20-18-12-16-5-1-2-6-17(16)19(22-18)24-10-8-23(9-11-24)14-15-4-3-7-21-13-15/h1-7,12-13H,8-11,14H2.
What are the key properties of 3-chloro-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoquinoline?
3-chloro-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoquinoline has a molecular weight of 338.84 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoquinoline is sourced from PubChem (CID 154878499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).