3-(3,5-dimethoxyphenyl)-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one

C22H26N4O3 — CID 51929162

IUPAC3-(3,5-dimethoxyphenyl)-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
SMILESCOc1cc(CCC(=O)N2CCC[C@@H](c3nnc4ccccn34)C2)cc(OC)c1
InChIInChI=1S/C22H26N4O3/c1-28-18-12-16(13-19(14-18)29-2)8-9-21(27)25-10-5-6-17(15-25)22-24-23-20-7-3-4-11-26(20)22/h3-4,7,11-14,17H,5-6,8-10,15H2,1-2H3/t17-/m1/s1
InChIKeyQCTIMXBEWARHOM-QGZVFWFLSA-N
MW394.48 g/mol
LogP3.09
Rot. Bonds6

About 3-(3,5-dimethoxyphenyl)-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one

3-(3,5-dimethoxyphenyl)-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one (PubChem CID 51929162) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
PubChem CID51929162
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name3-(3,5-dimethoxyphenyl)-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
SMILESCOc1cc(CCC(=O)N2CCC[C@@H](c3nnc4ccccn34)C2)cc(OC)c1
InChIInChI=1S/C22H26N4O3/c1-28-18-12-16(13-19(14-18)29-2)8-9-21(27)25-10-5-6-17(15-25)22-24-23-20-7-3-4-11-26(20)22/h3-4,7,11-14,17H,5-6,8-10,15H2,1-2H3/t17-/m1/s1
InChIKeyQCTIMXBEWARHOM-QGZVFWFLSA-N
XLogP3.09
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-methoxyphenyl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
CID 75770583
2-(3-methoxyphenyl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 46534448
3-(4-tert-butylphenyl)-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
CID 51926466
4-pyrrol-1-yl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-1-one
CID 128963578
4-(2,5-dimethylpyrrol-1-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-1-one
CID 121238837
3-(1H-benzimidazol-2-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
CID 42653271
1-(4-chlorophenyl)-4-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 38172531
(3aR,7aS)-2-[3-oxo-3-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51926441
(3,5-dimethoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 42570360
(4,6-dimethoxy-1-methylindol-2-yl)-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 42537767
propyl 3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxylate
CID 126823598
2-(5-acetylthiophen-3-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 118789182

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one (CID 51929162) is 3-(3,5-dimethoxyphenyl)-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one is COc1cc(CCC(=O)N2CCC[C@@H](c3nnc4ccccn34)C2)cc(OC)c1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one?
The InChIKey is QCTIMXBEWARHOM-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-28-18-12-16(13-19(14-18)29-2)8-9-21(27)25-10-5-6-17(15-25)22-24-23-20-7-3-4-11-26(20)22/h3-4,7,11-14,17H,5-6,8-10,15H2,1-2H3/t17-/m1/s1.
What are the key properties of 3-(3,5-dimethoxyphenyl)-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one?
3-(3,5-dimethoxyphenyl)-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one has a molecular weight of 394.48 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 51929162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).