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

C21H28ClN5O3 — CID 120823653

IUPACmethyl 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
SMILESCOC(=O)c1ccc(CCC(=O)N2CCC(c3nnc4n3CCNC4)CC2)cc1.Cl
InChIInChI=1S/C21H27N5O3.ClH/c1-29-21(28)17-5-2-15(3-6-17)4-7-19(27)25-11-8-16(9-12-25)20-24-23-18-14-22-10-13-26(18)20;/h2-3,5-6,16,22H,4,7-14H2,1H3;1H
InChIKeyJMULERVETAPYPI-UHFFFAOYSA-N
MW433.94 g/mol
LogP1.93
Rot. Bonds5

About 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

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 (PubChem CID 120823653) has the molecular formula C21H28ClN5O3 and a molecular weight of 433.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID120823653
Molecular FormulaC21H28ClN5O3
Molecular Weight433.94 g/mol
Exact Mass433.19
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc(CCC(=O)N2CCC(c3nnc4n3CCNC4)CC2)cc1.Cl
InChIInChI=1S/C21H27N5O3.ClH/c1-29-21(28)17-5-2-15(3-6-17)4-7-19(27)25-11-8-16(9-12-25)20-24-23-18-14-22-10-13-26(18)20;/h2-3,5-6,16,22H,4,7-14H2,1H3;1H
InChIKeyJMULERVETAPYPI-UHFFFAOYSA-N
XLogP1.93
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
1-(4-ethylphenyl)-4-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 120824300
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
[4-(propan-2-yloxymethyl)phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
CID 120823399
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
[4-(ethylsulfanylmethyl)phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120823348
methyl 4-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]benzoate;hydrochloride
CID 167311591
1-[4-[2-oxo-2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethoxy]phenyl]propan-1-one;hydrochloride
CID 120824113
1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 120823397
2-(5-acetyl-2-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 120824262
methyl 5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]furan-3-carboxylate;hydrochloride
CID 120826430
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(CCC(=O)N2CCC(c3nnc4n3CCNC4)CC2)cc1.Cl.
What is the InChIKey of 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?
The InChIKey is JMULERVETAPYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3.ClH/c1-29-21(28)17-5-2-15(3-6-17)4-7-19(27)25-11-8-16(9-12-25)20-24-23-18-14-22-10-13-26(18)20;/h2-3,5-6,16,22H,4,7-14H2,1H3;1H.
What are the key properties of 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?
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 has a molecular weight of 433.94 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 120823653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).