1-methyl-7-(2-piperazin-1-ylethyl)isoquinoline

C16H21N3 — CID 117391822

IUPAC1-methyl-7-(2-piperazin-1-ylethyl)isoquinoline
SMILESCc1nccc2ccc(CCN3CCNCC3)cc12
InChIInChI=1S/C16H21N3/c1-13-16-12-14(2-3-15(16)4-6-18-13)5-9-19-10-7-17-8-11-19/h2-4,6,12,17H,5,7-11H2,1H3
InChIKeyZKAUMLRTEYIWNX-UHFFFAOYSA-N
MW255.37 g/mol
LogP1.99
Rot. Bonds3

About 1-methyl-7-(2-piperazin-1-ylethyl)isoquinoline

1-methyl-7-(2-piperazin-1-ylethyl)isoquinoline (PubChem CID 117391822) has the molecular formula C16H21N3 and a molecular weight of 255.37 g/mol. Its IUPAC name is 1-methyl-7-(2-piperazin-1-ylethyl)isoquinoline.

Molecular Properties

Compound Name1-methyl-7-(2-piperazin-1-ylethyl)isoquinoline
PubChem CID117391822
Molecular FormulaC16H21N3
Molecular Weight255.37 g/mol
Exact Mass255.17
IUPAC Name1-methyl-7-(2-piperazin-1-ylethyl)isoquinoline
SMILESCc1nccc2ccc(CCN3CCNCC3)cc12
InChIInChI=1S/C16H21N3/c1-13-16-12-14(2-3-15(16)4-6-18-13)5-9-19-10-7-17-8-11-19/h2-4,6,12,17H,5,7-11H2,1H3
InChIKeyZKAUMLRTEYIWNX-UHFFFAOYSA-N
XLogP1.99
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-(2-piperazin-1-ylethyl)isoquinoline?
The IUPAC name of 1-methyl-7-(2-piperazin-1-ylethyl)isoquinoline (CID 117391822) is 1-methyl-7-(2-piperazin-1-ylethyl)isoquinoline.
What is the SMILES notation for 1-methyl-7-(2-piperazin-1-ylethyl)isoquinoline?
The canonical SMILES for 1-methyl-7-(2-piperazin-1-ylethyl)isoquinoline is Cc1nccc2ccc(CCN3CCNCC3)cc12.
What is the InChIKey of 1-methyl-7-(2-piperazin-1-ylethyl)isoquinoline?
The InChIKey is ZKAUMLRTEYIWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-13-16-12-14(2-3-15(16)4-6-18-13)5-9-19-10-7-17-8-11-19/h2-4,6,12,17H,5,7-11H2,1H3.
What are the key properties of 1-methyl-7-(2-piperazin-1-ylethyl)isoquinoline?
1-methyl-7-(2-piperazin-1-ylethyl)isoquinoline has a molecular weight of 255.37 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-(2-piperazin-1-ylethyl)isoquinoline is sourced from PubChem (CID 117391822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).