1-(3,3-dimethylpiperazin-1-yl)-7-methoxyisoquinoline

C16H21N3O — CID 106536915

IUPAC1-(3,3-dimethylpiperazin-1-yl)-7-methoxyisoquinoline
SMILESCOc1ccc2ccnc(N3CCNC(C)(C)C3)c2c1
InChIInChI=1S/C16H21N3O/c1-16(2)11-19(9-8-18-16)15-14-10-13(20-3)5-4-12(14)6-7-17-15/h4-7,10,18H,8-9,11H2,1-3H3
InChIKeyCEWFGHJYJPRHJI-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.43
Rot. Bonds2

About 1-(3,3-dimethylpiperazin-1-yl)-7-methoxyisoquinoline

1-(3,3-dimethylpiperazin-1-yl)-7-methoxyisoquinoline (PubChem CID 106536915) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-(3,3-dimethylpiperazin-1-yl)-7-methoxyisoquinoline.

Molecular Properties

Compound Name1-(3,3-dimethylpiperazin-1-yl)-7-methoxyisoquinoline
PubChem CID106536915
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name1-(3,3-dimethylpiperazin-1-yl)-7-methoxyisoquinoline
SMILESCOc1ccc2ccnc(N3CCNC(C)(C)C3)c2c1
InChIInChI=1S/C16H21N3O/c1-16(2)11-19(9-8-18-16)15-14-10-13(20-3)5-4-12(14)6-7-17-15/h4-7,10,18H,8-9,11H2,1-3H3
InChIKeyCEWFGHJYJPRHJI-UHFFFAOYSA-N
XLogP2.43
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-methoxy-1-piperazin-1-ylisoquinoline
CID 23155836
1-(7-methoxyisoquinolin-1-yl)azetidin-3-amine
CID 106540757
1-(7-methoxyisoquinolin-1-yl)-4-methylazepan-4-ol
CID 107407376
[1-(7-methoxyisoquinolin-1-yl)piperidin-4-yl]methanamine
CID 106536607
2-(3,3-dimethylpiperazin-1-yl)-4-methoxypyrimidine
CID 82994740
1-(2,4-dimethoxyphenyl)-3,3-dimethylpiperazine
CID 64924000
1-(2-ethylpiperazin-1-yl)-7-methoxyisoquinoline
CID 106542352
1-(7-methoxyisoquinolin-1-yl)piperidine-4-carboximidamide
CID 106537108
2-(chloromethyl)-4-(7-methoxyisoquinolin-1-yl)morpholine
CID 106542980
8-(7-methoxyisoquinolin-1-yl)-8-azabicyclo[3.2.1]octan-3-amine
CID 106540422
1-ethyl-7-methoxyisoquinoline
CID 119092688
1-(4-ethylpiperazin-1-yl)-6-methoxyisoquinoline
CID 23155942

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylpiperazin-1-yl)-7-methoxyisoquinoline?
The IUPAC name of 1-(3,3-dimethylpiperazin-1-yl)-7-methoxyisoquinoline (CID 106536915) is 1-(3,3-dimethylpiperazin-1-yl)-7-methoxyisoquinoline.
What is the SMILES notation for 1-(3,3-dimethylpiperazin-1-yl)-7-methoxyisoquinoline?
The canonical SMILES for 1-(3,3-dimethylpiperazin-1-yl)-7-methoxyisoquinoline is COc1ccc2ccnc(N3CCNC(C)(C)C3)c2c1.
What is the InChIKey of 1-(3,3-dimethylpiperazin-1-yl)-7-methoxyisoquinoline?
The InChIKey is CEWFGHJYJPRHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-16(2)11-19(9-8-18-16)15-14-10-13(20-3)5-4-12(14)6-7-17-15/h4-7,10,18H,8-9,11H2,1-3H3.
What are the key properties of 1-(3,3-dimethylpiperazin-1-yl)-7-methoxyisoquinoline?
1-(3,3-dimethylpiperazin-1-yl)-7-methoxyisoquinoline has a molecular weight of 271.36 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylpiperazin-1-yl)-7-methoxyisoquinoline is sourced from PubChem (CID 106536915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).