1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone

C21H22N4O — CID 124628895

IUPAC1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone
SMILESC[C@@H]1CCN(C(=O)Cc2nnc(-c3ccccc3)n2C)c2ccccc21
InChIInChI=1S/C21H22N4O/c1-15-12-13-25(18-11-7-6-10-17(15)18)20(26)14-19-22-23-21(24(19)2)16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3/t15-/m1/s1
InChIKeyUPNPKRODELLKDK-OAHLLOKOSA-N
MW346.43 g/mol
LogP3.57
Rot. Bonds3

About 1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone

1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone (PubChem CID 124628895) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone
PubChem CID124628895
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone
SMILESC[C@@H]1CCN(C(=O)Cc2nnc(-c3ccccc3)n2C)c2ccccc21
InChIInChI=1S/C21H22N4O/c1-15-12-13-25(18-11-7-6-10-17(15)18)20(26)14-19-22-23-21(24(19)2)16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3/t15-/m1/s1
InChIKeyUPNPKRODELLKDK-OAHLLOKOSA-N
XLogP3.57
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 71106683
2-anilino-1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 119733412
1-(7-methyl-2,3-dihydroindol-1-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone
CID 126776988
2-(1,3-benzodioxol-5-yl)-1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 71938374
1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 55677294
2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-1-(2,4,4-trimethylpyrrolidin-1-yl)ethanone
CID 167742880
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 94811198
2-(ethylamino)-1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 113266315
1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-piperidin-4-ylethanone;hydrochloride
CID 119733415
3-[3-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 51983418
1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119733429
2-methoxy-1-(5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone
CID 75504724

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone (CID 124628895) is 1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone is C[C@@H]1CCN(C(=O)Cc2nnc(-c3ccccc3)n2C)c2ccccc21.
What is the InChIKey of 1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is UPNPKRODELLKDK-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N4O/c1-15-12-13-25(18-11-7-6-10-17(15)18)20(26)14-19-22-23-21(24(19)2)16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3/t15-/m1/s1.
What are the key properties of 1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone?
1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 346.43 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 124628895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).