1-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione

C18H21N3O6S — CID 8626894

IUPAC1-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione
SMILESCCCN1C(=O)C(=O)N(CC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)C1=O
InChIInChI=1S/C18H21N3O6S/c1-3-8-19-16(23)17(24)20(18(19)25)11-15(22)13-6-7-14-12(10-13)5-4-9-21(14)28(2,26)27/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyGSEZEBBPGXFDQS-UHFFFAOYSA-N
MW407.45 g/mol
LogP0.78
Rot. Bonds6

About 1-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione

1-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione (PubChem CID 8626894) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is 1-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione
PubChem CID8626894
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Name1-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione
SMILESCCCN1C(=O)C(=O)N(CC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)C1=O
InChIInChI=1S/C18H21N3O6S/c1-3-8-19-16(23)17(24)20(18(19)25)11-15(22)13-6-7-14-12(10-13)5-4-9-21(14)28(2,26)27/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyGSEZEBBPGXFDQS-UHFFFAOYSA-N
XLogP0.78
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethoxyphenyl)-3-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]imidazolidine-2,4,5-trione
CID 55510695
(5R)-5-ethyl-3-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 41256841
(5R)-5-ethyl-5-(4-fluorophenyl)-3-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 41256884
1-butyl-3-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]imidazolidine-2,4,5-trione
CID 7738283
3-[2-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 8004082
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-ethylbenzoate
CID 46810302
(3,5-dimethylpiperidin-1-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 43016800
1-ethyl-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]imidazolidine-2,4,5-trione
CID 7824027
1-methyl-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]imidazolidine-2,4,5-trione
CID 8002233
N-ethyl-1-methylsulfonyl-N-phenyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 86906799
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-chlorobenzoate
CID 40734538
[(2S)-2-ethylpiperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 29200602

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione?
The IUPAC name of 1-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione (CID 8626894) is 1-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione is CCCN1C(=O)C(=O)N(CC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)C1=O.
What is the InChIKey of 1-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione?
The InChIKey is GSEZEBBPGXFDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-3-8-19-16(23)17(24)20(18(19)25)11-15(22)13-6-7-14-12(10-13)5-4-9-21(14)28(2,26)27/h6-7,10H,3-5,8-9,11H2,1-2H3.
What are the key properties of 1-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione?
1-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione has a molecular weight of 407.45 g/mol, XLogP of 0.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione is sourced from PubChem (CID 8626894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).