sodium 1-[[3-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)phenyl]methyl]triazole-4-carboxylate

C18H20N5NaO3 — CID 140939200

IUPACsodium 1-[[3-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)phenyl]methyl]triazole-4-carboxylate
SMILESO=C([O-])c1cn(Cc2cccc(N3CCN4CCCCC4C3=O)c2)nn1.[Na+]
InChIInChI=1S/C18H21N5O3.Na/c24-17-16-6-1-2-7-21(16)8-9-23(17)14-5-3-4-13(10-14)11-22-12-15(18(25)26)19-20-22;/h3-5,10,12,16H,1-2,6-9,11H2,(H,25,26);/q;+1/p-1
InChIKeyVRHPWKPXRANZNS-UHFFFAOYSA-M
MW377.38 g/mol
LogP-3.11
Rot. Bonds4

About sodium 1-[[3-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)phenyl]methyl]triazole-4-carboxylate

sodium 1-[[3-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)phenyl]methyl]triazole-4-carboxylate (PubChem CID 140939200) has the molecular formula C18H20N5NaO3 and a molecular weight of 377.38 g/mol. Its IUPAC name is sodium 1-[[3-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)phenyl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namesodium 1-[[3-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)phenyl]methyl]triazole-4-carboxylate
PubChem CID140939200
Molecular FormulaC18H20N5NaO3
Molecular Weight377.38 g/mol
Exact Mass377.15
IUPAC Namesodium 1-[[3-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)phenyl]methyl]triazole-4-carboxylate
SMILESO=C([O-])c1cn(Cc2cccc(N3CCN4CCCCC4C3=O)c2)nn1.[Na+]
InChIInChI=1S/C18H21N5O3.Na/c24-17-16-6-1-2-7-21(16)8-9-23(17)14-5-3-4-13(10-14)11-22-12-15(18(25)26)19-20-22;/h3-5,10,12,16H,1-2,6-9,11H2,(H,25,26);/q;+1/p-1
InChIKeyVRHPWKPXRANZNS-UHFFFAOYSA-M
XLogP-3.11
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 5-3.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze sodium 1-[[3-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)phenyl]methyl]triazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

sodium;ethyl 1-[[3-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)phenyl]methyl]triazole-4-carboxylate;1-[[3-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)phenyl]methyl]triazole-4-carboxylate
CID 162016112
2-[4-[[4-[2-(3-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)acetyl]triazol-1-yl]methyl]phenyl]-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-1-one
CID 147937112
(1-benzyltriazol-4-yl)-cyclohexylmethanone
CID 71763813
[1-[(3-chlorophenyl)methyl]triazol-4-yl]-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methanone
CID 26406283
4-[1-[(3-chlorophenyl)methyl]triazole-4-carbonyl]-1-phenylpiperazin-2-one
CID 25453569
2-pyridin-3-yl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one
CID 141312593
(9aR)-2-(6-amino-3-pyridinyl)-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-1-one
CID 124567388
1-benzyl-N'-(cyclopropanecarbonyl)triazole-4-carbohydrazide
CID 36706465
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methanone
CID 56885530
1-[(3-methoxyphenyl)methyl]-3-pyrrolidin-1-ylpiperidin-2-one
CID 71687072
[1-[(3-chlorophenyl)methyl]triazol-4-yl]-[3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone
CID 45176404
1-benzyltriazole-4-carbonyl chloride
CID 87720228

Frequently Asked Questions

What is the IUPAC name of sodium 1-[[3-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)phenyl]methyl]triazole-4-carboxylate?
The IUPAC name of sodium 1-[[3-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)phenyl]methyl]triazole-4-carboxylate (CID 140939200) is sodium 1-[[3-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)phenyl]methyl]triazole-4-carboxylate.
What is the SMILES notation for sodium 1-[[3-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)phenyl]methyl]triazole-4-carboxylate?
The canonical SMILES for sodium 1-[[3-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)phenyl]methyl]triazole-4-carboxylate is O=C([O-])c1cn(Cc2cccc(N3CCN4CCCCC4C3=O)c2)nn1.[Na+].
What is the InChIKey of sodium 1-[[3-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)phenyl]methyl]triazole-4-carboxylate?
The InChIKey is VRHPWKPXRANZNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21N5O3.Na/c24-17-16-6-1-2-7-21(16)8-9-23(17)14-5-3-4-13(10-14)11-22-12-15(18(25)26)19-20-22;/h3-5,10,12,16H,1-2,6-9,11H2,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 1-[[3-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)phenyl]methyl]triazole-4-carboxylate?
sodium 1-[[3-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)phenyl]methyl]triazole-4-carboxylate has a molecular weight of 377.38 g/mol, XLogP of -3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[[3-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)phenyl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 140939200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).