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

C21H24N4O — CID 161418338

IUPAC1-[(2S)-2-methylpiperidin-2-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)[C@]4(C)CCCCN4)cc3c2)cn1
InChIInChI=1S/C21H24N4O/c1-21(7-3-4-8-23-21)20(26)11-19-10-17-9-15(5-6-16(17)12-22-19)18-13-24-25(2)14-18/h5-6,9-10,12-14,23H,3-4,7-8,11H2,1-2H3/t21-/m0/s1
InChIKeyVWJWWXMAPXQJEA-NRFANRHFSA-N
MW348.45 g/mol
LogP3.28
Rot. Bonds4

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

1-[(2S)-2-methylpiperidin-2-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 161418338) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-[(2S)-2-methylpiperidin-2-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-methylpiperidin-2-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID161418338
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name1-[(2S)-2-methylpiperidin-2-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)[C@]4(C)CCCCN4)cc3c2)cn1
InChIInChI=1S/C21H24N4O/c1-21(7-3-4-8-23-21)20(26)11-19-10-17-9-15(5-6-16(17)12-22-19)18-13-24-25(2)14-18/h5-6,9-10,12-14,23H,3-4,7-8,11H2,1-2H3/t21-/m0/s1
InChIKeyVWJWWXMAPXQJEA-NRFANRHFSA-N
XLogP3.28
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methylpiperidin-2-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[(2S)-2-methylpiperidin-2-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (CID 161418338) is 1-[(2S)-2-methylpiperidin-2-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-methylpiperidin-2-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-methylpiperidin-2-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is Cn1cc(-c2ccc3cnc(CC(=O)[C@]4(C)CCCCN4)cc3c2)cn1.
What is the InChIKey of 1-[(2S)-2-methylpiperidin-2-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is VWJWWXMAPXQJEA-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24N4O/c1-21(7-3-4-8-23-21)20(26)11-19-10-17-9-15(5-6-16(17)12-22-19)18-13-24-25(2)14-18/h5-6,9-10,12-14,23H,3-4,7-8,11H2,1-2H3/t21-/m0/s1.
What are the key properties of 1-[(2S)-2-methylpiperidin-2-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
1-[(2S)-2-methylpiperidin-2-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 348.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methylpiperidin-2-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 161418338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).