1-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylbutan-2-one

C21H25N5O — CID 153255415

IUPAC1-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylbutan-2-one
SMILESCC(C(=O)Cc1cc2cc(-c3cn(C)nn3)ccc2cn1)N1CCCCC1
InChIInChI=1S/C21H25N5O/c1-15(26-8-4-3-5-9-26)21(27)12-19-11-18-10-16(6-7-17(18)13-22-19)20-14-25(2)24-23-20/h6-7,10-11,13-15H,3-5,8-9,12H2,1-2H3
InChIKeyWUDWVANQASUQJZ-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.02
Rot. Bonds5

About 1-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylbutan-2-one

1-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylbutan-2-one (PubChem CID 153255415) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 1-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylbutan-2-one.

Molecular Properties

Compound Name1-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylbutan-2-one
PubChem CID153255415
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name1-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylbutan-2-one
SMILESCC(C(=O)Cc1cc2cc(-c3cn(C)nn3)ccc2cn1)N1CCCCC1
InChIInChI=1S/C21H25N5O/c1-15(26-8-4-3-5-9-26)21(27)12-19-11-18-10-16(6-7-17(18)13-22-19)20-14-25(2)24-23-20/h6-7,10-11,13-15H,3-5,8-9,12H2,1-2H3
InChIKeyWUDWVANQASUQJZ-UHFFFAOYSA-N
XLogP3.02
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylbutan-2-one?
The IUPAC name of 1-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylbutan-2-one (CID 153255415) is 1-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylbutan-2-one.
What is the SMILES notation for 1-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylbutan-2-one?
The canonical SMILES for 1-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylbutan-2-one is CC(C(=O)Cc1cc2cc(-c3cn(C)nn3)ccc2cn1)N1CCCCC1.
What is the InChIKey of 1-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylbutan-2-one?
The InChIKey is WUDWVANQASUQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-15(26-8-4-3-5-9-26)21(27)12-19-11-18-10-16(6-7-17(18)13-22-19)20-14-25(2)24-23-20/h6-7,10-11,13-15H,3-5,8-9,12H2,1-2H3.
What are the key properties of 1-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylbutan-2-one?
1-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylbutan-2-one has a molecular weight of 363.47 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylbutan-2-one is sourced from PubChem (CID 153255415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).