2-(3,4-dimethoxyphenyl)-1-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone

C20H23N5O3 — CID 162646316

IUPAC2-(3,4-dimethoxyphenyl)-1-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC[C@H](c3ccnc4ncnn34)C2)cc1OC
InChIInChI=1S/C20H23N5O3/c1-27-17-6-5-14(10-18(17)28-2)11-19(26)24-9-3-4-15(12-24)16-7-8-21-20-22-13-23-25(16)20/h5-8,10,13,15H,3-4,9,11-12H2,1-2H3/t15-/m0/s1
InChIKeyCAIKQTIAGHXTOX-HNNXBMFYSA-N
MW381.44 g/mol
LogP2.09
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-1-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone

2-(3,4-dimethoxyphenyl)-1-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone (PubChem CID 162646316) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone
PubChem CID162646316
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC[C@H](c3ccnc4ncnn34)C2)cc1OC
InChIInChI=1S/C20H23N5O3/c1-27-17-6-5-14(10-18(17)28-2)11-19(26)24-9-3-4-15(12-24)16-7-8-21-20-22-13-23-25(16)20/h5-8,10,13,15H,3-4,9,11-12H2,1-2H3/t15-/m0/s1
InChIKeyCAIKQTIAGHXTOX-HNNXBMFYSA-N
XLogP2.09
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone (CID 162646316) is 2-(3,4-dimethoxyphenyl)-1-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone is COc1ccc(CC(=O)N2CCC[C@H](c3ccnc4ncnn34)C2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone?
The InChIKey is CAIKQTIAGHXTOX-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-27-17-6-5-14(10-18(17)28-2)11-19(26)24-9-3-4-15(12-24)16-7-8-21-20-22-13-23-25(16)20/h5-8,10,13,15H,3-4,9,11-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone has a molecular weight of 381.44 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 162646316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).