N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-1-methyltriazole-4-carboxamide

C16H25N5O2 — CID 75279386

IUPACN-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-1-methyltriazole-4-carboxamide
SMILESCCC1C(=O)NC2CC(NC(=O)c3cn(C)nn3)CCC2C1C
InChIInChI=1S/C16H25N5O2/c1-4-11-9(2)12-6-5-10(7-13(12)18-15(11)22)17-16(23)14-8-21(3)20-19-14/h8-13H,4-7H2,1-3H3,(H,17,23)(H,18,22)
InChIKeyRDQFJSRKPCBWGO-UHFFFAOYSA-N
MW319.41 g/mol
LogP0.87
Rot. Bonds3

About N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-1-methyltriazole-4-carboxamide

N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-1-methyltriazole-4-carboxamide (PubChem CID 75279386) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-1-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-1-methyltriazole-4-carboxamide
PubChem CID75279386
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC NameN-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-1-methyltriazole-4-carboxamide
SMILESCCC1C(=O)NC2CC(NC(=O)c3cn(C)nn3)CCC2C1C
InChIInChI=1S/C16H25N5O2/c1-4-11-9(2)12-6-5-10(7-13(12)18-15(11)22)17-16(23)14-8-21(3)20-19-14/h8-13H,4-7H2,1-3H3,(H,17,23)(H,18,22)
InChIKeyRDQFJSRKPCBWGO-UHFFFAOYSA-N
XLogP0.87
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-1-methyltriazole-4-carboxamide?
The IUPAC name of N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-1-methyltriazole-4-carboxamide (CID 75279386) is N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-1-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-1-methyltriazole-4-carboxamide?
The canonical SMILES for N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-1-methyltriazole-4-carboxamide is CCC1C(=O)NC2CC(NC(=O)c3cn(C)nn3)CCC2C1C.
What is the InChIKey of N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-1-methyltriazole-4-carboxamide?
The InChIKey is RDQFJSRKPCBWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-4-11-9(2)12-6-5-10(7-13(12)18-15(11)22)17-16(23)14-8-21(3)20-19-14/h8-13H,4-7H2,1-3H3,(H,17,23)(H,18,22).
What are the key properties of N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-1-methyltriazole-4-carboxamide?
N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-1-methyltriazole-4-carboxamide has a molecular weight of 319.41 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-1-methyltriazole-4-carboxamide is sourced from PubChem (CID 75279386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).