1-[2-oxo-2-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile

C18H20N6O3S — CID 24604285

IUPAC1-[2-oxo-2-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CC(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)n1
InChIInChI=1S/C18H20N6O3S/c19-11-17-20-13-22(21-17)12-18(25)24-9-3-4-14-10-15(5-6-16(14)24)28(26,27)23-7-1-2-8-23/h5-6,10,13H,1-4,7-9,12H2
InChIKeyGDUOTHLVZUMLRM-UHFFFAOYSA-N
MW400.46 g/mol
LogP0.91
Rot. Bonds4

About 1-[2-oxo-2-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile

1-[2-oxo-2-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 24604285) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is 1-[2-oxo-2-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-oxo-2-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID24604285
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC Name1-[2-oxo-2-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CC(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)n1
InChIInChI=1S/C18H20N6O3S/c19-11-17-20-13-22(21-17)12-18(25)24-9-3-4-14-10-15(5-6-16(14)24)28(26,27)23-7-1-2-8-23/h5-6,10,13H,1-4,7-9,12H2
InChIKeyGDUOTHLVZUMLRM-UHFFFAOYSA-N
XLogP0.91
TPSA112.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-oxo-2-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile with MolForge

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Related Compounds

3-methyl-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 134060030
4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzonitrile
CID 17440794
2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 55470677
3-[2-oxo-2-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethyl]quinazolin-4-one
CID 24526028
2-(2,3-dichlorophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 24526023
3-methoxy-4-[4-oxo-4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butoxy]benzonitrile
CID 55759796
2-(3-methylphenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 26466084
1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 134030094
(2-fluoro-4-pyridinyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 52733546
3-cyclopentylsulfonyl-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one
CID 55759883
1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 18096105
2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 55471220

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-oxo-2-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile (CID 24604285) is 1-[2-oxo-2-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-oxo-2-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-oxo-2-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(CC(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)n1.
What is the InChIKey of 1-[2-oxo-2-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is GDUOTHLVZUMLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S/c19-11-17-20-13-22(21-17)12-18(25)24-9-3-4-14-10-15(5-6-16(14)24)28(26,27)23-7-1-2-8-23/h5-6,10,13H,1-4,7-9,12H2.
What are the key properties of 1-[2-oxo-2-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile?
1-[2-oxo-2-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 400.46 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 24604285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).