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

C26H33N5O — CID 146834616

IUPAC1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCN1CCC(N2CCC(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4cn3)CC2)CC1
InChIInChI=1S/C26H33N5O/c1-29-9-7-25(8-10-29)31-11-5-19(6-12-31)26(32)15-24-14-22-13-20(3-4-21(22)16-27-24)23-17-28-30(2)18-23/h3-4,13-14,16-19,25H,5-12,15H2,1-2H3
InChIKeySEWFJSRWZJEXJY-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.55
Rot. Bonds5

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

1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 146834616) has the molecular formula C26H33N5O and a molecular weight of 431.58 g/mol. Its IUPAC name is 1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID146834616
Molecular FormulaC26H33N5O
Molecular Weight431.58 g/mol
Exact Mass431.27
IUPAC Name1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCN1CCC(N2CCC(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4cn3)CC2)CC1
InChIInChI=1S/C26H33N5O/c1-29-9-7-25(8-10-29)31-11-5-19(6-12-31)26(32)15-24-14-22-13-20(3-4-21(22)16-27-24)23-17-28-30(2)18-23/h3-4,13-14,16-19,25H,5-12,15H2,1-2H3
InChIKeySEWFJSRWZJEXJY-UHFFFAOYSA-N
XLogP3.55
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone with MolForge

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Related Compounds

1-[3-(6-methylisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 132168907
1-[3-(6-ethylisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 132169133
1-[3-(5-ethylisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 132186468
1-[3-(5-methylisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 132186772
1-(4-Isoquinolin-4-ylpiperazin-1-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 155516901
1-(4-Isoquinolin-4-ylpiperazin-1-yl)-2-(1-methylpyrazol-3-yl)ethanone
CID 155525917
US11597728, Example 100
CID 168058531
1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 134229125
US11247989, Example 6
CID 132168882
US10696655, Example 88
CID 132169422
US11479551, Example 4-222
CID 166176056
1-(4-Isoquinolin-4-ylpiperazin-1-yl)-2-(2-methylpyrazol-3-yl)ethanone
CID 155566286

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (CID 146834616) is 1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is CN1CCC(N2CCC(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4cn3)CC2)CC1.
What is the InChIKey of 1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is SEWFJSRWZJEXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O/c1-29-9-7-25(8-10-29)31-11-5-19(6-12-31)26(32)15-24-14-22-13-20(3-4-21(22)16-27-24)23-17-28-30(2)18-23/h3-4,13-14,16-19,25H,5-12,15H2,1-2H3.
What are the key properties of 1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 431.58 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 146834616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).