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

C23H27FN4 — CID 22502712

IUPAC1-(4-ethylpiperazin-1-yl)-3-[6-(3-fluoropropyl)-3-pyridinyl]isoquinoline
SMILESCCN1CCN(c2nc(-c3ccc(CCCF)nc3)cc3ccccc23)CC1
InChIInChI=1S/C23H27FN4/c1-2-27-12-14-28(15-13-27)23-21-8-4-3-6-18(21)16-22(26-23)19-9-10-20(25-17-19)7-5-11-24/h3-4,6,8-10,16-17H,2,5,7,11-15H2,1H3
InChIKeyJNNIFTYBTRHEAD-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.34
Rot. Bonds6

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

1-(4-ethylpiperazin-1-yl)-3-[6-(3-fluoropropyl)-3-pyridinyl]isoquinoline (PubChem CID 22502712) has the molecular formula C23H27FN4 and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-3-[6-(3-fluoropropyl)-3-pyridinyl]isoquinoline.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-3-[6-(3-fluoropropyl)-3-pyridinyl]isoquinoline
PubChem CID22502712
Molecular FormulaC23H27FN4
Molecular Weight378.50 g/mol
Exact Mass378.22
IUPAC Name1-(4-ethylpiperazin-1-yl)-3-[6-(3-fluoropropyl)-3-pyridinyl]isoquinoline
SMILESCCN1CCN(c2nc(-c3ccc(CCCF)nc3)cc3ccccc23)CC1
InChIInChI=1S/C23H27FN4/c1-2-27-12-14-28(15-13-27)23-21-8-4-3-6-18(21)16-22(26-23)19-9-10-20(25-17-19)7-5-11-24/h3-4,6,8-10,16-17H,2,5,7,11-15H2,1H3
InChIKeyJNNIFTYBTRHEAD-UHFFFAOYSA-N
XLogP4.34
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.34
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-[6-(3-fluoropropyl)-3-pyridinyl]isoquinoline?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[6-(3-fluoropropyl)-3-pyridinyl]isoquinoline (CID 22502712) is 1-(4-ethylpiperazin-1-yl)-3-[6-(3-fluoropropyl)-3-pyridinyl]isoquinoline.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-3-[6-(3-fluoropropyl)-3-pyridinyl]isoquinoline?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-3-[6-(3-fluoropropyl)-3-pyridinyl]isoquinoline is CCN1CCN(c2nc(-c3ccc(CCCF)nc3)cc3ccccc23)CC1.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-3-[6-(3-fluoropropyl)-3-pyridinyl]isoquinoline?
The InChIKey is JNNIFTYBTRHEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4/c1-2-27-12-14-28(15-13-27)23-21-8-4-3-6-18(21)16-22(26-23)19-9-10-20(25-17-19)7-5-11-24/h3-4,6,8-10,16-17H,2,5,7,11-15H2,1H3.
What are the key properties of 1-(4-ethylpiperazin-1-yl)-3-[6-(3-fluoropropyl)-3-pyridinyl]isoquinoline?
1-(4-ethylpiperazin-1-yl)-3-[6-(3-fluoropropyl)-3-pyridinyl]isoquinoline has a molecular weight of 378.50 g/mol, XLogP of 4.34, 6 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-[6-(3-fluoropropyl)-3-pyridinyl]isoquinoline is sourced from PubChem (CID 22502712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).