1-(4-ethylpiperazin-1-yl)-3-[(E)-2-pyridin-2-ylethenyl]isoquinoline;trihydrochloride

C22H27Cl3N4 — CID 22503554

IUPAC1-(4-ethylpiperazin-1-yl)-3-[(E)-2-pyridin-2-ylethenyl]isoquinoline;trihydrochloride
SMILESCCN1CCN(c2nc(/C=C/c3ccccn3)cc3ccccc23)CC1.Cl.Cl.Cl
InChIInChI=1S/C22H24N4.3ClH/c1-2-25-13-15-26(16-14-25)22-21-9-4-3-7-18(21)17-20(24-22)11-10-19-8-5-6-12-23-19;;;/h3-12,17H,2,13-16H2,1H3;3*1H/b11-10+;;;
InChIKeyQAWSFZAFJDPXDG-QFVIODRTSA-N
MW453.85 g/mol
LogP5.21
Rot. Bonds4

About 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-pyridin-2-ylethenyl]isoquinoline;trihydrochloride

1-(4-ethylpiperazin-1-yl)-3-[(E)-2-pyridin-2-ylethenyl]isoquinoline;trihydrochloride (PubChem CID 22503554) has the molecular formula C22H27Cl3N4 and a molecular weight of 453.85 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-pyridin-2-ylethenyl]isoquinoline;trihydrochloride.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-3-[(E)-2-pyridin-2-ylethenyl]isoquinoline;trihydrochloride
PubChem CID22503554
Molecular FormulaC22H27Cl3N4
Molecular Weight453.85 g/mol
Exact Mass452.13
IUPAC Name1-(4-ethylpiperazin-1-yl)-3-[(E)-2-pyridin-2-ylethenyl]isoquinoline;trihydrochloride
SMILESCCN1CCN(c2nc(/C=C/c3ccccn3)cc3ccccc23)CC1.Cl.Cl.Cl
InChIInChI=1S/C22H24N4.3ClH/c1-2-25-13-15-26(16-14-25)22-21-9-4-3-7-18(21)17-20(24-22)11-10-19-8-5-6-12-23-19;;;/h3-12,17H,2,13-16H2,1H3;3*1H/b11-10+;;;
InChIKeyQAWSFZAFJDPXDG-QFVIODRTSA-N
XLogP5.21
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.85
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-pyridin-2-ylethenyl]isoquinoline;trihydrochloride?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-pyridin-2-ylethenyl]isoquinoline;trihydrochloride (CID 22503554) is 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-pyridin-2-ylethenyl]isoquinoline;trihydrochloride.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-pyridin-2-ylethenyl]isoquinoline;trihydrochloride?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-pyridin-2-ylethenyl]isoquinoline;trihydrochloride is CCN1CCN(c2nc(/C=C/c3ccccn3)cc3ccccc23)CC1.Cl.Cl.Cl.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-pyridin-2-ylethenyl]isoquinoline;trihydrochloride?
The InChIKey is QAWSFZAFJDPXDG-QFVIODRTSA-N. The full InChI is InChI=1S/C22H24N4.3ClH/c1-2-25-13-15-26(16-14-25)22-21-9-4-3-7-18(21)17-20(24-22)11-10-19-8-5-6-12-23-19;;;/h3-12,17H,2,13-16H2,1H3;3*1H/b11-10+;;;.
What are the key properties of 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-pyridin-2-ylethenyl]isoquinoline;trihydrochloride?
1-(4-ethylpiperazin-1-yl)-3-[(E)-2-pyridin-2-ylethenyl]isoquinoline;trihydrochloride has a molecular weight of 453.85 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-pyridin-2-ylethenyl]isoquinoline;trihydrochloride is sourced from PubChem (CID 22503554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).