1-(4-ethylpiperazin-1-yl)-3-[6-(3-methoxybutyl)-3-pyridinyl]isoquinoline

C25H32N4O — CID 22502759

IUPAC1-(4-ethylpiperazin-1-yl)-3-[6-(3-methoxybutyl)-3-pyridinyl]isoquinoline
SMILESCCN1CCN(c2nc(-c3ccc(CCC(C)OC)nc3)cc3ccccc23)CC1
InChIInChI=1S/C25H32N4O/c1-4-28-13-15-29(16-14-28)25-23-8-6-5-7-20(23)17-24(27-25)21-10-12-22(26-18-21)11-9-19(2)30-3/h5-8,10,12,17-19H,4,9,11,13-16H2,1-3H3
InChIKeyNOMRJLVGPYQLOR-UHFFFAOYSA-N
MW404.56 g/mol
LogP4.41
Rot. Bonds7

About 1-(4-ethylpiperazin-1-yl)-3-[6-(3-methoxybutyl)-3-pyridinyl]isoquinoline

1-(4-ethylpiperazin-1-yl)-3-[6-(3-methoxybutyl)-3-pyridinyl]isoquinoline (PubChem CID 22502759) has the molecular formula C25H32N4O and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-3-[6-(3-methoxybutyl)-3-pyridinyl]isoquinoline.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-3-[6-(3-methoxybutyl)-3-pyridinyl]isoquinoline
PubChem CID22502759
Molecular FormulaC25H32N4O
Molecular Weight404.56 g/mol
Exact Mass404.26
IUPAC Name1-(4-ethylpiperazin-1-yl)-3-[6-(3-methoxybutyl)-3-pyridinyl]isoquinoline
SMILESCCN1CCN(c2nc(-c3ccc(CCC(C)OC)nc3)cc3ccccc23)CC1
InChIInChI=1S/C25H32N4O/c1-4-28-13-15-29(16-14-28)25-23-8-6-5-7-20(23)17-24(27-25)21-10-12-22(26-18-21)11-9-19(2)30-3/h5-8,10,12,17-19H,4,9,11,13-16H2,1-3H3
InChIKeyNOMRJLVGPYQLOR-UHFFFAOYSA-N
XLogP4.41
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.41
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-[6-(3-methoxybutyl)-3-pyridinyl]isoquinoline?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[6-(3-methoxybutyl)-3-pyridinyl]isoquinoline (CID 22502759) is 1-(4-ethylpiperazin-1-yl)-3-[6-(3-methoxybutyl)-3-pyridinyl]isoquinoline.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-3-[6-(3-methoxybutyl)-3-pyridinyl]isoquinoline?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-3-[6-(3-methoxybutyl)-3-pyridinyl]isoquinoline is CCN1CCN(c2nc(-c3ccc(CCC(C)OC)nc3)cc3ccccc23)CC1.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-3-[6-(3-methoxybutyl)-3-pyridinyl]isoquinoline?
The InChIKey is NOMRJLVGPYQLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O/c1-4-28-13-15-29(16-14-28)25-23-8-6-5-7-20(23)17-24(27-25)21-10-12-22(26-18-21)11-9-19(2)30-3/h5-8,10,12,17-19H,4,9,11,13-16H2,1-3H3.
What are the key properties of 1-(4-ethylpiperazin-1-yl)-3-[6-(3-methoxybutyl)-3-pyridinyl]isoquinoline?
1-(4-ethylpiperazin-1-yl)-3-[6-(3-methoxybutyl)-3-pyridinyl]isoquinoline has a molecular weight of 404.56 g/mol, XLogP of 4.41, 7 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-[6-(3-methoxybutyl)-3-pyridinyl]isoquinoline is sourced from PubChem (CID 22502759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).