1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]ethanone

C21H24N6O — CID 50977494

IUPAC1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]ethanone
SMILESCc1ccc2c(c1)CCCN2C(=O)CNCCc1nc(-c2cccnc2)n[nH]1
InChIInChI=1S/C21H24N6O/c1-15-6-7-18-16(12-15)5-3-11-27(18)20(28)14-23-10-8-19-24-21(26-25-19)17-4-2-9-22-13-17/h2,4,6-7,9,12-13,23H,3,5,8,10-11,14H2,1H3,(H,24,25,26)
InChIKeyCLDXNSMLJXEVCJ-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.29
Rot. Bonds6

About 1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]ethanone

1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]ethanone (PubChem CID 50977494) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]ethanone.

Molecular Properties

Compound Name1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]ethanone
PubChem CID50977494
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]ethanone
SMILESCc1ccc2c(c1)CCCN2C(=O)CNCCc1nc(-c2cccnc2)n[nH]1
InChIInChI=1S/C21H24N6O/c1-15-6-7-18-16(12-15)5-3-11-27(18)20(28)14-23-10-8-19-24-21(26-25-19)17-4-2-9-22-13-17/h2,4,6-7,9,12-13,23H,3,5,8,10-11,14H2,1H3,(H,24,25,26)
InChIKeyCLDXNSMLJXEVCJ-UHFFFAOYSA-N
XLogP2.29
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethanone
CID 133273214
2-anilino-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;hydrochloride
CID 119685862
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethanamine
CID 131918014
N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 91790598
3-(oxazinan-2-yl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 46983881
2-methyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 72918252
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2376349
3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 46983110
2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 34225384
5-oxo-5-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid
CID 123409970
3-[5-(2-bromoethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 123335634
2-hydroxy-4-methylsulfanyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 77093837

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]ethanone?
The IUPAC name of 1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]ethanone (CID 50977494) is 1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]ethanone.
What is the SMILES notation for 1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]ethanone?
The canonical SMILES for 1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]ethanone is Cc1ccc2c(c1)CCCN2C(=O)CNCCc1nc(-c2cccnc2)n[nH]1.
What is the InChIKey of 1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]ethanone?
The InChIKey is CLDXNSMLJXEVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O/c1-15-6-7-18-16(12-15)5-3-11-27(18)20(28)14-23-10-8-19-24-21(26-25-19)17-4-2-9-22-13-17/h2,4,6-7,9,12-13,23H,3,5,8,10-11,14H2,1H3,(H,24,25,26).
What are the key properties of 1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]ethanone?
1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]ethanone has a molecular weight of 376.46 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]ethanone is sourced from PubChem (CID 50977494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).