6-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid

C19H24N2O5S — CID 119174409

IUPAC6-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)N3CCC4(CC3)CC4C(=O)O)ccc21
InChIInChI=1S/C19H24N2O5S/c1-27(25,26)21-8-2-3-13-11-14(4-5-16(13)21)17(22)20-9-6-19(7-10-20)12-15(19)18(23)24/h4-5,11,15H,2-3,6-10,12H2,1H3,(H,23,24)
InChIKeyVSQQVDVNQIRBDR-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.73
Rot. Bonds3

About 6-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid

6-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119174409) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is 6-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119174409
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Name6-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)N3CCC4(CC3)CC4C(=O)O)ccc21
InChIInChI=1S/C19H24N2O5S/c1-27(25,26)21-8-2-3-13-11-14(4-5-16(13)21)17(22)20-9-6-19(7-10-20)12-15(19)18(23)24/h4-5,11,15H,2-3,6-10,12H2,1H3,(H,23,24)
InChIKeyVSQQVDVNQIRBDR-UHFFFAOYSA-N
XLogP1.73
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid with MolForge

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Related Compounds

(3,5-dimethylpiperidin-1-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 43016800
(1-methylsulfonyl-2,3-dihydroindol-5-yl)-pyrrolidin-1-ylmethanone
CID 4267246
1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 128595759
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 120656165
(2R)-1-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)pyrrolidine-2-carboxylic acid
CID 119370726
[4-(methylaminomethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride
CID 119543836
(3-methylpiperazin-1-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride
CID 119577502
(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 78893652
[(2S)-2-ethylpiperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 29200602
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 26283470
[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46399495
6-(4-acetamidobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175388

Frequently Asked Questions

What is the IUPAC name of 6-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119174409) is 6-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid is CS(=O)(=O)N1CCCc2cc(C(=O)N3CCC4(CC3)CC4C(=O)O)ccc21.
What is the InChIKey of 6-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is VSQQVDVNQIRBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-27(25,26)21-8-2-3-13-11-14(4-5-16(13)21)17(22)20-9-6-19(7-10-20)12-15(19)18(23)24/h4-5,11,15H,2-3,6-10,12H2,1H3,(H,23,24).
What are the key properties of 6-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
6-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 392.48 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119174409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).