2,3,6-trimethyl-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide

C18H21N5O — CID 97198391

IUPAC2,3,6-trimethyl-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide
SMILESCc1ccc2nc(C)c(C)c(C(=O)N[C@@H](C)c3n[nH]c(C)n3)c2c1
InChIInChI=1S/C18H21N5O/c1-9-6-7-15-14(8-9)16(10(2)11(3)19-15)18(24)20-12(4)17-21-13(5)22-23-17/h6-8,12H,1-5H3,(H,20,24)(H,21,22,23)/t12-/m0/s1
InChIKeyGBRPPUSWLAMFHG-LBPRGKRZSA-N
MW323.40 g/mol
LogP3.08
Rot. Bonds3

About 2,3,6-trimethyl-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide

2,3,6-trimethyl-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide (PubChem CID 97198391) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 2,3,6-trimethyl-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2,3,6-trimethyl-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide
PubChem CID97198391
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name2,3,6-trimethyl-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide
SMILESCc1ccc2nc(C)c(C)c(C(=O)N[C@@H](C)c3n[nH]c(C)n3)c2c1
InChIInChI=1S/C18H21N5O/c1-9-6-7-15-14(8-9)16(10(2)11(3)19-15)18(24)20-12(4)17-21-13(5)22-23-17/h6-8,12H,1-5H3,(H,20,24)(H,21,22,23)/t12-/m0/s1
InChIKeyGBRPPUSWLAMFHG-LBPRGKRZSA-N
XLogP3.08
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,6-trimethylquinoline-4-carbonyl chloride
CID 146553345
2,3,6-trimethyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]quinoline-4-carboxamide
CID 72896656
4-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
CID 169411131
2-amino-6-(2-methylpropyl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidine-4-carboxamide
CID 95211892
3-(3-hydroxy-3-methylbutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 70740347
3-(1,3-dihydroisoindol-2-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 99998378
N-[(3R)-1-acetylpiperidin-3-yl]-2,3,6-trimethylquinoline-4-carboxamide
CID 97274873
2-ethyl-4-methyl-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-5-carboxamide
CID 95199242
3-(azepan-1-ylmethyl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 125158325
3-(azepan-1-ylmethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 118765975
N-[1-(2,5-dimethylphenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 61259565
N-[(1R)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3,6-dimethyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
CID 95229601

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trimethyl-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide?
The IUPAC name of 2,3,6-trimethyl-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide (CID 97198391) is 2,3,6-trimethyl-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide.
What is the SMILES notation for 2,3,6-trimethyl-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide?
The canonical SMILES for 2,3,6-trimethyl-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide is Cc1ccc2nc(C)c(C)c(C(=O)N[C@@H](C)c3n[nH]c(C)n3)c2c1.
What is the InChIKey of 2,3,6-trimethyl-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide?
The InChIKey is GBRPPUSWLAMFHG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N5O/c1-9-6-7-15-14(8-9)16(10(2)11(3)19-15)18(24)20-12(4)17-21-13(5)22-23-17/h6-8,12H,1-5H3,(H,20,24)(H,21,22,23)/t12-/m0/s1.
What are the key properties of 2,3,6-trimethyl-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide?
2,3,6-trimethyl-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide has a molecular weight of 323.40 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trimethyl-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide is sourced from PubChem (CID 97198391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).