1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]isoquinoline

C27H33N5 — CID 71070053

IUPAC1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]isoquinoline
SMILESCCN1CCN(c2nc(/C=C/c3cccc(N4CCCCC4)n3)cc3ccccc23)CC1
InChIInChI=1S/C27H33N5/c1-2-30-17-19-32(20-18-30)27-25-11-5-4-9-22(25)21-24(29-27)14-13-23-10-8-12-26(28-23)31-15-6-3-7-16-31/h4-5,8-14,21H,2-3,6-7,15-20H2,1H3/b14-13+
InChIKeyGAGVEFJPEVQIER-BUHFOSPRSA-N
MW427.60 g/mol
LogP4.93
Rot. Bonds5

About 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]isoquinoline

1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]isoquinoline (PubChem CID 71070053) has the molecular formula C27H33N5 and a molecular weight of 427.60 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]isoquinoline.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]isoquinoline
PubChem CID71070053
Molecular FormulaC27H33N5
Molecular Weight427.60 g/mol
Exact Mass427.27
IUPAC Name1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]isoquinoline
SMILESCCN1CCN(c2nc(/C=C/c3cccc(N4CCCCC4)n3)cc3ccccc23)CC1
InChIInChI=1S/C27H33N5/c1-2-30-17-19-32(20-18-30)27-25-11-5-4-9-22(25)21-24(29-27)14-13-23-10-8-12-26(28-23)31-15-6-3-7-16-31/h4-5,8-14,21H,2-3,6-7,15-20H2,1H3/b14-13+
InChIKeyGAGVEFJPEVQIER-BUHFOSPRSA-N
XLogP4.93
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]isoquinoline?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]isoquinoline (CID 71070053) is 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]isoquinoline.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]isoquinoline?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]isoquinoline is CCN1CCN(c2nc(/C=C/c3cccc(N4CCCCC4)n3)cc3ccccc23)CC1.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]isoquinoline?
The InChIKey is GAGVEFJPEVQIER-BUHFOSPRSA-N. The full InChI is InChI=1S/C27H33N5/c1-2-30-17-19-32(20-18-30)27-25-11-5-4-9-22(25)21-24(29-27)14-13-23-10-8-12-26(28-23)31-15-6-3-7-16-31/h4-5,8-14,21H,2-3,6-7,15-20H2,1H3/b14-13+.
What are the key properties of 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]isoquinoline?
1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]isoquinoline has a molecular weight of 427.60 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(6-piperidin-1-yl-2-pyridinyl)ethenyl]isoquinoline is sourced from PubChem (CID 71070053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).