2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-yltriazol-4-yl)ethanone

C22H23N7O — CID 157434152

IUPAC2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-yltriazol-4-yl)ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)c4cn(C5CCNCC5)nn4)cc3c2)cn1
InChIInChI=1S/C22H23N7O/c1-28-13-18(12-25-28)15-2-3-16-11-24-19(9-17(16)8-15)10-22(30)21-14-29(27-26-21)20-4-6-23-7-5-20/h2-3,8-9,11-14,20,23H,4-7,10H2,1H3
InChIKeyBQWWLHWHUUHGAH-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.58
Rot. Bonds5

About 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-yltriazol-4-yl)ethanone

2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-yltriazol-4-yl)ethanone (PubChem CID 157434152) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-yltriazol-4-yl)ethanone.

Molecular Properties

Compound Name2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-yltriazol-4-yl)ethanone
PubChem CID157434152
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-yltriazol-4-yl)ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)c4cn(C5CCNCC5)nn4)cc3c2)cn1
InChIInChI=1S/C22H23N7O/c1-28-13-18(12-25-28)15-2-3-16-11-24-19(9-17(16)8-15)10-22(30)21-14-29(27-26-21)20-4-6-23-7-5-20/h2-3,8-9,11-14,20,23H,4-7,10H2,1H3
InChIKeyBQWWLHWHUUHGAH-UHFFFAOYSA-N
XLogP2.58
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone
CID 158214708
2-[6-(1-methyltriazol-4-yl)-2,7-naphthyridin-3-yl]-1-(1-piperidin-4-yltriazol-4-yl)ethanone
CID 162016532
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(4-piperidin-4-yloxyphenyl)ethanone
CID 147095405
2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone
CID 147372475
N-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-1-piperidin-4-yltriazole-4-carboxamide
CID 138588367
1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pent-3-yn-2-one
CID 147954464
methyl 4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carboxylate
CID 149324003
1-(1-cyclobutylazetidin-3-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 158158520
3-(1-methylpyrazol-4-yl)-1-(1-piperidin-4-yltriazol-4-yl)propan-1-one
CID 103023689
2-(4-methylphenyl)-1-(1-piperidin-4-yltriazol-4-yl)ethanone
CID 116567852
1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(2S)-2-methylpyrrolidin-1-yl]propan-2-one
CID 157299031
1-[1-(hydroxymethyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 159155935

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-yltriazol-4-yl)ethanone?
The IUPAC name of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-yltriazol-4-yl)ethanone (CID 157434152) is 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-yltriazol-4-yl)ethanone.
What is the SMILES notation for 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-yltriazol-4-yl)ethanone?
The canonical SMILES for 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-yltriazol-4-yl)ethanone is Cn1cc(-c2ccc3cnc(CC(=O)c4cn(C5CCNCC5)nn4)cc3c2)cn1.
What is the InChIKey of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-yltriazol-4-yl)ethanone?
The InChIKey is BQWWLHWHUUHGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-28-13-18(12-25-28)15-2-3-16-11-24-19(9-17(16)8-15)10-22(30)21-14-29(27-26-21)20-4-6-23-7-5-20/h2-3,8-9,11-14,20,23H,4-7,10H2,1H3.
What are the key properties of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-yltriazol-4-yl)ethanone?
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-yltriazol-4-yl)ethanone has a molecular weight of 401.47 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-yltriazol-4-yl)ethanone is sourced from PubChem (CID 157434152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).