1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone

C22H26N4O2 — CID 158095847

IUPAC1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCOCCN1CCC(C(=O)Cc2cc3cc(-c4cn[nH]c4)ccc3cn2)CC1
InChIInChI=1S/C22H26N4O2/c1-28-9-8-26-6-4-16(5-7-26)22(27)12-21-11-19-10-17(20-14-24-25-15-20)2-3-18(19)13-23-21/h2-3,10-11,13-16H,4-9,12H2,1H3,(H,24,25)
InChIKeyFOQNSMRZJKWKPM-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.09
Rot. Bonds7

About 1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone

1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 158095847) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID158095847
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCOCCN1CCC(C(=O)Cc2cc3cc(-c4cn[nH]c4)ccc3cn2)CC1
InChIInChI=1S/C22H26N4O2/c1-28-9-8-26-6-4-16(5-7-26)22(27)12-21-11-19-10-17(20-14-24-25-15-20)2-3-18(19)13-23-21/h2-3,10-11,13-16H,4-9,12H2,1H3,(H,24,25)
InChIKeyFOQNSMRZJKWKPM-UHFFFAOYSA-N
XLogP3.09
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone with MolForge

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Related Compounds

1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 147308909
2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethanone
CID 153003597
1-(3,3-difluorocyclobutyl)-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 149486179
1-[1-(hydroxymethyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 159155935
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]ethanone
CID 161079189
1-[1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 158091038
methyl 2-[4-[2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]acetyl]piperidin-1-yl]acetate
CID 147776305
2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone
CID 158589955
methyl 4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carboxylate
CID 149324003
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-2-ylmethyl)piperidin-4-yl]ethanone
CID 160974379
1-(1-tert-butylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 158989738
2-[4-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid
CID 166687833

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone (CID 158095847) is 1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone is COCCN1CCC(C(=O)Cc2cc3cc(-c4cn[nH]c4)ccc3cn2)CC1.
What is the InChIKey of 1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is FOQNSMRZJKWKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-28-9-8-26-6-4-16(5-7-26)22(27)12-21-11-19-10-17(20-14-24-25-15-20)2-3-18(19)13-23-21/h2-3,10-11,13-16H,4-9,12H2,1H3,(H,24,25).
What are the key properties of 1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone?
1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 378.48 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 158095847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).