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

C38H45N10NaO6 — CID 162016112

IUPACsodium;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
SMILESCCOC(=O)c1cn(Cc2cccc(N3CCN4CCCCC4C3=O)c2)nn1.O=C([O-])c1cn(Cc2cccc(N3CCN4CCCCC4C3=O)c2)nn1.[Na+]
InChIInChI=1S/C20H25N5O3.C18H21N5O3.Na/c1-2-28-20(27)17-14-24(22-21-17)13-15-6-5-7-16(12-15)25-11-10-23-9-4-3-8-18(23)19(25)26;24-17-16-6-1-2-7-21(16)8-9-23(17)14-5-3-4-13(10-14)11-22-12-15(18(25)26)19-20-22;/h5-7,12,14,18H,2-4,8-11,13H2,1H3;3-5,10,12,16H,1-2,6-9,11H2,(H,25,26);/q;;+1/p-1
InChIKeyYUCYFXFGVMRZHT-UHFFFAOYSA-M
MW760.83 g/mol
LogP-1.40
Rot. Bonds9

About 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

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 (PubChem CID 162016112) has the molecular formula C38H45N10NaO6 and a molecular weight of 760.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;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
PubChem CID162016112
Molecular FormulaC38H45N10NaO6
Molecular Weight760.83 g/mol
Exact Mass760.34
IUPAC Namesodium;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
SMILESCCOC(=O)c1cn(Cc2cccc(N3CCN4CCCCC4C3=O)c2)nn1.O=C([O-])c1cn(Cc2cccc(N3CCN4CCCCC4C3=O)c2)nn1.[Na+]
InChIInChI=1S/C20H25N5O3.C18H21N5O3.Na/c1-2-28-20(27)17-14-24(22-21-17)13-15-6-5-7-16(12-15)25-11-10-23-9-4-3-8-18(23)19(25)26;24-17-16-6-1-2-7-21(16)8-9-23(17)14-5-3-4-13(10-14)11-22-12-15(18(25)26)19-20-22;/h5-7,12,14,18H,2-4,8-11,13H2,1H3;3-5,10,12,16H,1-2,6-9,11H2,(H,25,26);/q;;+1/p-1
InChIKeyYUCYFXFGVMRZHT-UHFFFAOYSA-M
XLogP-1.40
TPSA174.95 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.83
LogP ≤ 5-1.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1cn(Cc2cccc(N3CCN4CCCCC4C3=O)c2)nn1.O=C([O-])c1cn(Cc2cccc(N3CCN4CCCCC4C3=O)c2)nn1.[Na+].
What is the InChIKey of 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?
The InChIKey is YUCYFXFGVMRZHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25N5O3.C18H21N5O3.Na/c1-2-28-20(27)17-14-24(22-21-17)13-15-6-5-7-16(12-15)25-11-10-23-9-4-3-8-18(23)19(25)26;24-17-16-6-1-2-7-21(16)8-9-23(17)14-5-3-4-13(10-14)11-22-12-15(18(25)26)19-20-22;/h5-7,12,14,18H,2-4,8-11,13H2,1H3;3-5,10,12,16H,1-2,6-9,11H2,(H,25,26);/q;;+1/p-1.
What are the key properties of 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?
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 has a molecular weight of 760.83 g/mol, XLogP of -1.40, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162016112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).