1-[[6-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid

C16H18N6O3 — CID 129097247

IUPAC1-[[6-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(N3CC(=O)N4CCCC4C3)nc2)nn1
InChIInChI=1S/C16H18N6O3/c23-15-10-20(8-12-2-1-5-22(12)15)14-4-3-11(6-17-14)7-21-9-13(16(24)25)18-19-21/h3-4,6,9,12H,1-2,5,7-8,10H2,(H,24,25)
InChIKeyJKCXSTJEKUKKGL-UHFFFAOYSA-N
MW342.36 g/mol
LogP0.23
Rot. Bonds4

About 1-[[6-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid

1-[[6-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid (PubChem CID 129097247) has the molecular formula C16H18N6O3 and a molecular weight of 342.36 g/mol. Its IUPAC name is 1-[[6-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[6-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid
PubChem CID129097247
Molecular FormulaC16H18N6O3
Molecular Weight342.36 g/mol
Exact Mass342.14
IUPAC Name1-[[6-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(N3CC(=O)N4CCCC4C3)nc2)nn1
InChIInChI=1S/C16H18N6O3/c23-15-10-20(8-12-2-1-5-22(12)15)14-4-3-11(6-17-14)7-21-9-13(16(24)25)18-19-21/h3-4,6,9,12H,1-2,5,7-8,10H2,(H,24,25)
InChIKeyJKCXSTJEKUKKGL-UHFFFAOYSA-N
XLogP0.23
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[6-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid with MolForge

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Related Compounds

1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid
CID 156826184
8-[5-[[4-[2-[(5S)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetyl]triazol-1-yl]methyl]-2-pyridinyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one
CID 160812533
N-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-1-[[4-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)phenyl]methyl]triazole-4-carboxamide;1-[[4-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)phenyl]methyl]triazole-4-carboxylic acid
CID 159483989
1-[[(3R)-1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95200964
1-[[1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 56704880
1-[1-(thieno[3,2-b]pyridin-6-ylmethyl)piperidin-3-yl]triazole-4-carboxylic acid
CID 146136667
1-[[6-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
CID 129097296
(1-benzyltriazol-4-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110886791
1-[5-(aminomethyl)-2-pyridinyl]-3-ethoxypiperidine-2-carboxylic acid
CID 90455756
1-[1-(5-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]pyrrolidin-2-one
CID 91602124
1-[(3S)-1-(5-cyano-2-pyridinyl)piperidin-3-yl]-N-(2-hydroxyethyl)triazole-4-carboxamide
CID 95202808
4-[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]-1-cyclopentylpiperazin-2-one
CID 25306791

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[[6-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid (CID 129097247) is 1-[[6-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[[6-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[[6-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid is O=C(O)c1cn(Cc2ccc(N3CC(=O)N4CCCC4C3)nc2)nn1.
What is the InChIKey of 1-[[6-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid?
The InChIKey is JKCXSTJEKUKKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3/c23-15-10-20(8-12-2-1-5-22(12)15)14-4-3-11(6-17-14)7-21-9-13(16(24)25)18-19-21/h3-4,6,9,12H,1-2,5,7-8,10H2,(H,24,25).
What are the key properties of 1-[[6-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid?
1-[[6-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid has a molecular weight of 342.36 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 129097247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).