1-cyclohexyl-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone

C20H22N4O — CID 149477859

IUPAC1-cyclohexyl-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1nncc1-c1ccc2cnc(CC(=O)C3CCCCC3)cc2c1
InChIInChI=1S/C20H22N4O/c1-24-19(13-22-23-24)15-7-8-16-12-21-18(10-17(16)9-15)11-20(25)14-5-3-2-4-6-14/h7-10,12-14H,2-6,11H2,1H3
InChIKeyZCQRTPSBXLLOGK-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.72
Rot. Bonds4

About 1-cyclohexyl-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone

1-cyclohexyl-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 149477859) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-cyclohexyl-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-cyclohexyl-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID149477859
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name1-cyclohexyl-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1nncc1-c1ccc2cnc(CC(=O)C3CCCCC3)cc2c1
InChIInChI=1S/C20H22N4O/c1-24-19(13-22-23-24)15-7-8-16-12-21-18(10-17(16)9-15)11-20(25)14-5-3-2-4-6-14/h7-10,12-14H,2-6,11H2,1H3
InChIKeyZCQRTPSBXLLOGK-UHFFFAOYSA-N
XLogP3.72
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2-fluoroethyl)pyrrolidin-3-yl]-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
CID 148624292
1-cyclopropyl-2-[6-(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-yl]ethanone
CID 153047803
4-[2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carbaldehyde
CID 159019743
1-[1-(hydroxymethyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 159155935
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
1-(1-tert-butylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 158989738
1-[1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 158091038
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanone
CID 148586552
2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone
CID 158589955
1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 147308909
methyl 2-[4-[2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]acetyl]piperidin-1-yl]acetate
CID 147776305

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-cyclohexyl-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone (CID 149477859) is 1-cyclohexyl-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-cyclohexyl-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-cyclohexyl-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone is Cn1nncc1-c1ccc2cnc(CC(=O)C3CCCCC3)cc2c1.
What is the InChIKey of 1-cyclohexyl-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is ZCQRTPSBXLLOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-24-19(13-22-23-24)15-7-8-16-12-21-18(10-17(16)9-15)11-20(25)14-5-3-2-4-6-14/h7-10,12-14H,2-6,11H2,1H3.
What are the key properties of 1-cyclohexyl-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone?
1-cyclohexyl-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 334.42 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 149477859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).