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

C21H27N5O2 — CID 75279146

IUPACN-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-2-phenyltriazole-4-carboxamide
SMILESCCC1C(=O)NC2CC(NC(=O)c3cnn(-c4ccccc4)n3)CCC2C1C
InChIInChI=1S/C21H27N5O2/c1-3-16-13(2)17-10-9-14(11-18(17)24-20(16)27)23-21(28)19-12-22-26(25-19)15-7-5-4-6-8-15/h4-8,12-14,16-18H,3,9-11H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyISXTXIHIECPEAY-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.33
Rot. Bonds4

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

N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-2-phenyltriazole-4-carboxamide (PubChem CID 75279146) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 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)-2-phenyltriazole-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)-2-phenyltriazole-4-carboxamide
PubChem CID75279146
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC NameN-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-2-phenyltriazole-4-carboxamide
SMILESCCC1C(=O)NC2CC(NC(=O)c3cnn(-c4ccccc4)n3)CCC2C1C
InChIInChI=1S/C21H27N5O2/c1-3-16-13(2)17-10-9-14(11-18(17)24-20(16)27)23-21(28)19-12-22-26(25-19)15-7-5-4-6-8-15/h4-8,12-14,16-18H,3,9-11H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyISXTXIHIECPEAY-UHFFFAOYSA-N
XLogP2.33
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.33
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)-2-phenyltriazole-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)-2-phenyltriazole-4-carboxamide (CID 75279146) is N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-2-phenyltriazole-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)-2-phenyltriazole-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)-2-phenyltriazole-4-carboxamide is CCC1C(=O)NC2CC(NC(=O)c3cnn(-c4ccccc4)n3)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)-2-phenyltriazole-4-carboxamide?
The InChIKey is ISXTXIHIECPEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-3-16-13(2)17-10-9-14(11-18(17)24-20(16)27)23-21(28)19-12-22-26(25-19)15-7-5-4-6-8-15/h4-8,12-14,16-18H,3,9-11H2,1-2H3,(H,23,28)(H,24,27).
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)-2-phenyltriazole-4-carboxamide?
N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-2-phenyltriazole-4-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 2.33, 4 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)-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 75279146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).