2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]piperidin-4-yl]ethanone

C25H32N4O — CID 158366231

IUPAC2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]piperidin-4-yl]ethanone
SMILES[2H]C([2H])([2H])C([2H])(C([2H])([2H])C)C([2H])([2H])N1CCC(C(=O)Cc2cc3cc(-c4cnn(C)c4)ccc3cn2)CC1
InChIInChI=1S/C25H32N4O/c1-4-18(2)16-29-9-7-19(8-10-29)25(30)13-24-12-22-11-20(5-6-21(22)14-26-24)23-15-27-28(3)17-23/h5-6,11-12,14-15,17-19H,4,7-10,13,16H2,1-3H3/i2D3,4D2,16D2,18D
InChIKeyGUBHEYYMDKAFRL-PPMSSBNLSA-N
MW412.61 g/mol
LogP4.51
Rot. Bonds8

About 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]piperidin-4-yl]ethanone

2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]piperidin-4-yl]ethanone (PubChem CID 158366231) has the molecular formula C25H32N4O and a molecular weight of 412.61 g/mol. Its IUPAC name is 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]piperidin-4-yl]ethanone
PubChem CID158366231
Molecular FormulaC25H32N4O
Molecular Weight412.61 g/mol
Exact Mass412.31
IUPAC Name2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]piperidin-4-yl]ethanone
SMILES[2H]C([2H])([2H])C([2H])(C([2H])([2H])C)C([2H])([2H])N1CCC(C(=O)Cc2cc3cc(-c4cnn(C)c4)ccc3cn2)CC1
InChIInChI=1S/C25H32N4O/c1-4-18(2)16-29-9-7-19(8-10-29)25(30)13-24-12-22-11-20(5-6-21(22)14-26-24)23-15-27-28(3)17-23/h5-6,11-12,14-15,17-19H,4,7-10,13,16H2,1-3H3/i2D3,4D2,16D2,18D
InChIKeyGUBHEYYMDKAFRL-PPMSSBNLSA-N
XLogP4.51
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.61
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]piperidin-4-yl]ethanone 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
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
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
(3S)-3-pyrrolidin-1-yl-1-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]butan-2-one
CID 148885002
1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(2S)-2-methylpyrrolidin-1-yl]propan-2-one
CID 157299031
2-[4-[2-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]acetyl]piperidin-1-yl]acetic acid
CID 158970012
1-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-2-[3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-yl]ethanone
CID 153187206
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propylpiperidin-4-yl)triazol-4-yl]ethanone
CID 158214708
1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pent-3-yn-2-one
CID 147954464

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]piperidin-4-yl]ethanone?
The IUPAC name of 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) is 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]piperidin-4-yl]ethanone.
What is the SMILES notation for 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]piperidin-4-yl]ethanone?
The canonical SMILES for 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]piperidin-4-yl]ethanone is [2H]C([2H])([2H])C([2H])(C([2H])([2H])C)C([2H])([2H])N1CCC(C(=O)Cc2cc3cc(-c4cnn(C)c4)ccc3cn2)CC1.
What is the InChIKey of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]piperidin-4-yl]ethanone?
The InChIKey is GUBHEYYMDKAFRL-PPMSSBNLSA-N. The full InChI is InChI=1S/C25H32N4O/c1-4-18(2)16-29-9-7-19(8-10-29)25(30)13-24-12-22-11-20(5-6-21(22)14-26-24)23-15-27-28(3)17-23/h5-6,11-12,14-15,17-19H,4,7-10,13,16H2,1-3H3/i2D3,4D2,16D2,18D.
What are the key properties of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]piperidin-4-yl]ethanone?
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]piperidin-4-yl]ethanone has a molecular weight of 412.61 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 158366231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).