3-(3,5-dimethoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride

C21H30ClN5O3 — CID 120823919

IUPAC3-(3,5-dimethoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride
SMILESCOc1cc(CCC(=O)N2CCC(c3nnc4n3CCNC4)CC2)cc(OC)c1.Cl
InChIInChI=1S/C21H29N5O3.ClH/c1-28-17-11-15(12-18(13-17)29-2)3-4-20(27)25-8-5-16(6-9-25)21-24-23-19-14-22-7-10-26(19)21;/h11-13,16,22H,3-10,14H2,1-2H3;1H
InChIKeyUEONIMGKPVNCIW-UHFFFAOYSA-N
MW435.96 g/mol
LogP2.16
Rot. Bonds6

About 3-(3,5-dimethoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride

3-(3,5-dimethoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride (PubChem CID 120823919) has the molecular formula C21H30ClN5O3 and a molecular weight of 435.96 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride
PubChem CID120823919
Molecular FormulaC21H30ClN5O3
Molecular Weight435.96 g/mol
Exact Mass435.20
IUPAC Name3-(3,5-dimethoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride
SMILESCOc1cc(CCC(=O)N2CCC(c3nnc4n3CCNC4)CC2)cc(OC)c1.Cl
InChIInChI=1S/C21H29N5O3.ClH/c1-28-17-11-15(12-18(13-17)29-2)3-4-20(27)25-8-5-16(6-9-25)21-24-23-19-14-22-7-10-26(19)21;/h11-13,16,22H,3-10,14H2,1-2H3;1H
InChIKeyUEONIMGKPVNCIW-UHFFFAOYSA-N
XLogP2.16
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(3,5-dimethoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride with MolForge

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Related Compounds

methyl 4-[3-oxo-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propyl]benzoate;hydrochloride
CID 120823653
2-(2,5-dimethoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 120823914
2-(3-methoxy-4-methylphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride
CID 120823703
2-(4-methoxyphenyl)sulfanyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 120824268
1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone;hydrochloride
CID 120824133
(3,5-dimethoxy-4-methylphenyl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120823969
2-[4-(2-methylpropoxy)phenyl]-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride
CID 120823134
2-(4-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one
CID 120824198
2-(4-methoxyphenoxy)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one
CID 120823387
3,3-dimethyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one
CID 120823255
(6-methoxyquinolin-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;dihydrochloride
CID 120833344
2-(4-methylphenoxy)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 120833369

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride (CID 120823919) is 3-(3,5-dimethoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride is COc1cc(CCC(=O)N2CCC(c3nnc4n3CCNC4)CC2)cc(OC)c1.Cl.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is UEONIMGKPVNCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3.ClH/c1-28-17-11-15(12-18(13-17)29-2)3-4-20(27)25-8-5-16(6-9-25)21-24-23-19-14-22-7-10-26(19)21;/h11-13,16,22H,3-10,14H2,1-2H3;1H.
What are the key properties of 3-(3,5-dimethoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride?
3-(3,5-dimethoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 435.96 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 120823919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).