2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one

C20H27N5O4S — CID 30864633

IUPAC2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
SMILESCn1c([C@@H]2CCCN(S(C)(=O)=O)C2)nn(CC(=O)N2CCCc3ccccc32)c1=O
InChIInChI=1S/C20H27N5O4S/c1-22-19(16-9-5-11-23(13-16)30(2,28)29)21-25(20(22)27)14-18(26)24-12-6-8-15-7-3-4-10-17(15)24/h3-4,7,10,16H,5-6,8-9,11-14H2,1-2H3/t16-/m1/s1
InChIKeyKDYQDTREXBDSMY-MRXNPFEDSA-N
MW433.53 g/mol
LogP0.70
Rot. Bonds4

About 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 30864633) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID30864633
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
SMILESCn1c([C@@H]2CCCN(S(C)(=O)=O)C2)nn(CC(=O)N2CCCc3ccccc32)c1=O
InChIInChI=1S/C20H27N5O4S/c1-22-19(16-9-5-11-23(13-16)30(2,28)29)21-25(20(22)27)14-18(26)24-12-6-8-15-7-3-4-10-17(15)24/h3-4,7,10,16H,5-6,8-9,11-14H2,1-2H3/t16-/m1/s1
InChIKeyKDYQDTREXBDSMY-MRXNPFEDSA-N
XLogP0.70
TPSA97.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

4-methyl-2-[(2-methylphenyl)methyl]-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
CID 30864584
2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
CID 30864564
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 6489362
2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 6489360
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-10-methyl-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione
CID 1435083
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 858988
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-hydroxypiperidin-1-yl)ethanone
CID 60645184
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 78942384
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 128986678
5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 27559360
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 51363612
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-hydroxypiperidin-1-yl)ethanone
CID 26518777

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one (CID 30864633) is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one is Cn1c([C@@H]2CCCN(S(C)(=O)=O)C2)nn(CC(=O)N2CCCc3ccccc32)c1=O.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is KDYQDTREXBDSMY-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-22-19(16-9-5-11-23(13-16)30(2,28)29)21-25(20(22)27)14-18(26)24-12-6-8-15-7-3-4-10-17(15)24/h3-4,7,10,16H,5-6,8-9,11-14H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one?
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 433.53 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 30864633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).