methyl 4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carboxylate

C23H25N3O3 — CID 149324003

IUPACmethyl 4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)Cc2cc3cc(-c4cnn(C)c4)ccc3cn2)CC1
InChIInChI=1S/C23H25N3O3/c1-26-14-20(13-25-26)17-7-8-18-12-24-21(10-19(18)9-17)11-22(27)15-3-5-16(6-4-15)23(28)29-2/h7-10,12-16H,3-6,11H2,1-2H3
InChIKeyYAZWHJFQJSVZFU-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.73
Rot. Bonds5

About methyl 4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carboxylate

methyl 4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carboxylate (PubChem CID 149324003) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is methyl 4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carboxylate
PubChem CID149324003
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Namemethyl 4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)Cc2cc3cc(-c4cnn(C)c4)ccc3cn2)CC1
InChIInChI=1S/C23H25N3O3/c1-26-14-20(13-25-26)17-7-8-18-12-24-21(10-19(18)9-17)11-22(27)15-3-5-16(6-4-15)23(28)29-2/h7-10,12-16H,3-6,11H2,1-2H3
InChIKeyYAZWHJFQJSVZFU-UHFFFAOYSA-N
XLogP3.73
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

1-[1-(hydroxymethyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 159155935
1-(1-tert-butylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 158989738
1-(1-cyclobutylazetidin-3-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 158158520
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-2-ylmethyl)piperidin-4-yl]ethanone
CID 160974379
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethanone
CID 147197229
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]piperidin-4-yl]ethanone
CID 158366231
1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pent-3-yn-2-one
CID 147954464
1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(2S)-2-methylpyrrolidin-1-yl]propan-2-one
CID 157299031
4-[2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carbaldehyde
CID 159019743
1-(4-aminocyclohexyl)-2-[2-(1-methylpyrazol-4-yl)-1,6-naphthyridin-7-yl]ethanone
CID 157443965
1-cyclohexyl-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
CID 149477859
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-yltriazol-4-yl)ethanone
CID 157434152

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carboxylate (CID 149324003) is methyl 4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C(=O)Cc2cc3cc(-c4cnn(C)c4)ccc3cn2)CC1.
What is the InChIKey of methyl 4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carboxylate?
The InChIKey is YAZWHJFQJSVZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-26-14-20(13-25-26)17-7-8-18-12-24-21(10-19(18)9-17)11-22(27)15-3-5-16(6-4-15)23(28)29-2/h7-10,12-16H,3-6,11H2,1-2H3.
What are the key properties of methyl 4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carboxylate?
methyl 4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 149324003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).