1-[4-[(5-ethyl-2-pyridinyl)methyl]piperazin-1-yl]isoquinoline

C21H24N4 — CID 50950975

IUPAC1-[4-[(5-ethyl-2-pyridinyl)methyl]piperazin-1-yl]isoquinoline
SMILESCCc1ccc(CN2CCN(c3nccc4ccccc34)CC2)nc1
InChIInChI=1S/C21H24N4/c1-2-17-7-8-19(23-15-17)16-24-11-13-25(14-12-24)21-20-6-4-3-5-18(20)9-10-22-21/h3-10,15H,2,11-14,16H2,1H3
InChIKeyHCBLSFCHRFFBGU-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.51
Rot. Bonds4

About 1-[4-[(5-ethyl-2-pyridinyl)methyl]piperazin-1-yl]isoquinoline

1-[4-[(5-ethyl-2-pyridinyl)methyl]piperazin-1-yl]isoquinoline (PubChem CID 50950975) has the molecular formula C21H24N4 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[4-[(5-ethyl-2-pyridinyl)methyl]piperazin-1-yl]isoquinoline.

Molecular Properties

Compound Name1-[4-[(5-ethyl-2-pyridinyl)methyl]piperazin-1-yl]isoquinoline
PubChem CID50950975
Molecular FormulaC21H24N4
Molecular Weight332.45 g/mol
Exact Mass332.20
IUPAC Name1-[4-[(5-ethyl-2-pyridinyl)methyl]piperazin-1-yl]isoquinoline
SMILESCCc1ccc(CN2CCN(c3nccc4ccccc34)CC2)nc1
InChIInChI=1S/C21H24N4/c1-2-17-7-8-19(23-15-17)16-24-11-13-25(14-12-24)21-20-6-4-3-5-18(20)9-10-22-21/h3-10,15H,2,11-14,16H2,1H3
InChIKeyHCBLSFCHRFFBGU-UHFFFAOYSA-N
XLogP3.51
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-ethyl-2-pyridinyl)methyl]piperazin-1-yl]isoquinoline?
The IUPAC name of 1-[4-[(5-ethyl-2-pyridinyl)methyl]piperazin-1-yl]isoquinoline (CID 50950975) is 1-[4-[(5-ethyl-2-pyridinyl)methyl]piperazin-1-yl]isoquinoline.
What is the SMILES notation for 1-[4-[(5-ethyl-2-pyridinyl)methyl]piperazin-1-yl]isoquinoline?
The canonical SMILES for 1-[4-[(5-ethyl-2-pyridinyl)methyl]piperazin-1-yl]isoquinoline is CCc1ccc(CN2CCN(c3nccc4ccccc34)CC2)nc1.
What is the InChIKey of 1-[4-[(5-ethyl-2-pyridinyl)methyl]piperazin-1-yl]isoquinoline?
The InChIKey is HCBLSFCHRFFBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4/c1-2-17-7-8-19(23-15-17)16-24-11-13-25(14-12-24)21-20-6-4-3-5-18(20)9-10-22-21/h3-10,15H,2,11-14,16H2,1H3.
What are the key properties of 1-[4-[(5-ethyl-2-pyridinyl)methyl]piperazin-1-yl]isoquinoline?
1-[4-[(5-ethyl-2-pyridinyl)methyl]piperazin-1-yl]isoquinoline has a molecular weight of 332.45 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-ethyl-2-pyridinyl)methyl]piperazin-1-yl]isoquinoline is sourced from PubChem (CID 50950975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).