2-(3-acetyl-4,5,6,7-tetrahydroindazol-1-yl)-1-[4-[(3-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethanone

C22H28N4O3 — CID 146415110

IUPAC2-(3-acetyl-4,5,6,7-tetrahydroindazol-1-yl)-1-[4-[(3-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethanone
SMILESCC(=O)c1nn(CC(=O)N2CCC(Oc3ncccc3C)CC2)c2c1CCCC2
InChIInChI=1S/C22H28N4O3/c1-15-6-5-11-23-22(15)29-17-9-12-25(13-10-17)20(28)14-26-19-8-4-3-7-18(19)21(24-26)16(2)27/h5-6,11,17H,3-4,7-10,12-14H2,1-2H3
InChIKeyZJQNYFIMFVQBFB-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.74
Rot. Bonds5

About 2-(3-acetyl-4,5,6,7-tetrahydroindazol-1-yl)-1-[4-[(3-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethanone

2-(3-acetyl-4,5,6,7-tetrahydroindazol-1-yl)-1-[4-[(3-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethanone (PubChem CID 146415110) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-(3-acetyl-4,5,6,7-tetrahydroindazol-1-yl)-1-[4-[(3-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-acetyl-4,5,6,7-tetrahydroindazol-1-yl)-1-[4-[(3-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethanone
PubChem CID146415110
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-(3-acetyl-4,5,6,7-tetrahydroindazol-1-yl)-1-[4-[(3-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethanone
SMILESCC(=O)c1nn(CC(=O)N2CCC(Oc3ncccc3C)CC2)c2c1CCCC2
InChIInChI=1S/C22H28N4O3/c1-15-6-5-11-23-22(15)29-17-9-12-25(13-10-17)20(28)14-26-19-8-4-3-7-18(19)21(24-26)16(2)27/h5-6,11,17H,3-4,7-10,12-14H2,1-2H3
InChIKeyZJQNYFIMFVQBFB-UHFFFAOYSA-N
XLogP2.74
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenoxy)piperidin-1-yl]ethanone
CID 146405043
N-[1-[(methylidene-λ4-sulfanylidene)-[1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]piperidin-4-yl]acetamide
CID 146553186
4-[4-[(3-methyl-2-pyridinyl)oxy]piperidine-1-carbonyl]benzamide
CID 122143623
[4-[(3-methyl-2-pyridinyl)oxy]piperidin-1-yl]-(4-methyl-1H-pyrrol-3-yl)methanone
CID 122153292
1-[4-(2-chloro-6-fluorophenoxy)piperidin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
CID 146405106
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-(4-hydroxyazepane-1-carbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
CID 166573046
1-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-[3-[(3R,4R)-4-hydroxy-3-methylpiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
CID 150057730
[3-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
CID 128572366
2-[3-[(4S)-4-amino-3,3-difluoropiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 166573068
4-methyl-2-[2-oxo-2-(4-pyridin-4-yloxypiperidin-1-yl)ethyl]phthalazin-1-one
CID 70743963
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-1-yl]ethanone
CID 166572949
[2-[4-[1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-2-methylpiperazin-1-yl]-2-oxoethyl] acetate
CID 146597729

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-4,5,6,7-tetrahydroindazol-1-yl)-1-[4-[(3-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-acetyl-4,5,6,7-tetrahydroindazol-1-yl)-1-[4-[(3-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethanone (CID 146415110) is 2-(3-acetyl-4,5,6,7-tetrahydroindazol-1-yl)-1-[4-[(3-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-acetyl-4,5,6,7-tetrahydroindazol-1-yl)-1-[4-[(3-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-acetyl-4,5,6,7-tetrahydroindazol-1-yl)-1-[4-[(3-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethanone is CC(=O)c1nn(CC(=O)N2CCC(Oc3ncccc3C)CC2)c2c1CCCC2.
What is the InChIKey of 2-(3-acetyl-4,5,6,7-tetrahydroindazol-1-yl)-1-[4-[(3-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethanone?
The InChIKey is ZJQNYFIMFVQBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-15-6-5-11-23-22(15)29-17-9-12-25(13-10-17)20(28)14-26-19-8-4-3-7-18(19)21(24-26)16(2)27/h5-6,11,17H,3-4,7-10,12-14H2,1-2H3.
What are the key properties of 2-(3-acetyl-4,5,6,7-tetrahydroindazol-1-yl)-1-[4-[(3-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethanone?
2-(3-acetyl-4,5,6,7-tetrahydroindazol-1-yl)-1-[4-[(3-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethanone has a molecular weight of 396.49 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-4,5,6,7-tetrahydroindazol-1-yl)-1-[4-[(3-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethanone is sourced from PubChem (CID 146415110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).