4-[2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carbaldehyde

C21H22N4O2 — CID 159019743

IUPAC4-[2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carbaldehyde
SMILESCn1cc(-c2ccc3cnc(CC(=O)C4CCC(C=O)CC4)cc3c2)nn1
InChIInChI=1S/C21H22N4O2/c1-25-12-20(23-24-25)16-6-7-17-11-22-19(9-18(17)8-16)10-21(27)15-4-2-14(13-26)3-5-15/h6-9,11-15H,2-5,10H2,1H3
InChIKeyJTNQBONOLYJXQU-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.15
Rot. Bonds5

About 4-[2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carbaldehyde

4-[2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carbaldehyde (PubChem CID 159019743) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-[2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carbaldehyde
PubChem CID159019743
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name4-[2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carbaldehyde
SMILESCn1cc(-c2ccc3cnc(CC(=O)C4CCC(C=O)CC4)cc3c2)nn1
InChIInChI=1S/C21H22N4O2/c1-25-12-20(23-24-25)16-6-7-17-11-22-19(9-18(17)8-16)10-21(27)15-4-2-14(13-26)3-5-15/h6-9,11-15H,2-5,10H2,1H3
InChIKeyJTNQBONOLYJXQU-UHFFFAOYSA-N
XLogP3.15
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-2-[3-(1-methyltriazol-4-yl)-1,7-naphthyridin-6-yl]ethanone
CID 146828434
1-cyclopropyl-2-[6-(1-methyltriazol-4-yl)-2,7-naphthyridin-3-yl]ethanone
CID 158116535
1-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylbutan-2-one
CID 153255415
1-(4-cyclohexyloxyphenyl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
CID 158644367
methyl 4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carboxylate
CID 149324003
1-cyclohexyl-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
CID 149477859
2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone
CID 147372475
1-[1-(hydroxymethyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 159155935
1-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-2-(6-pyridazin-3-ylisoquinolin-3-yl)ethanone
CID 147027857
1-(1-tert-butylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 158989738
1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
CID 152926509
1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
CID 147729876

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carbaldehyde (CID 159019743) is 4-[2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carbaldehyde is Cn1cc(-c2ccc3cnc(CC(=O)C4CCC(C=O)CC4)cc3c2)nn1.
What is the InChIKey of 4-[2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carbaldehyde?
The InChIKey is JTNQBONOLYJXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-25-12-20(23-24-25)16-6-7-17-11-22-19(9-18(17)8-16)10-21(27)15-4-2-14(13-26)3-5-15/h6-9,11-15H,2-5,10H2,1H3.
What are the key properties of 4-[2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carbaldehyde?
4-[2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carbaldehyde has a molecular weight of 362.43 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 159019743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).