1-[6-tert-butyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one

C21H28N2OS — CID 143069958

IUPAC1-[6-tert-butyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
SMILESC=C/C(=C\S)C1CC(N2CCCC2=O)c2cc(C(C)(C)C)ccc2N1
InChIInChI=1S/C21H28N2OS/c1-5-14(13-25)18-12-19(23-10-6-7-20(23)24)16-11-15(21(2,3)4)8-9-17(16)22-18/h5,8-9,11,13,18-19,22,25H,1,6-7,10,12H2,2-4H3/b14-13+
InChIKeyIAJJABOMNDQFHL-BUHFOSPRSA-N
MW356.54 g/mol
LogP4.83
Rot. Bonds3

About 1-[6-tert-butyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one

1-[6-tert-butyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one (PubChem CID 143069958) has the molecular formula C21H28N2OS and a molecular weight of 356.54 g/mol. Its IUPAC name is 1-[6-tert-butyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[6-tert-butyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
PubChem CID143069958
Molecular FormulaC21H28N2OS
Molecular Weight356.54 g/mol
Exact Mass356.19
IUPAC Name1-[6-tert-butyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
SMILESC=C/C(=C\S)C1CC(N2CCCC2=O)c2cc(C(C)(C)C)ccc2N1
InChIInChI=1S/C21H28N2OS/c1-5-14(13-25)18-12-19(23-10-6-7-20(23)24)16-11-15(21(2,3)4)8-9-17(16)22-18/h5,8-9,11,13,18-19,22,25H,1,6-7,10,12H2,2-4H3/b14-13+
InChIKeyIAJJABOMNDQFHL-BUHFOSPRSA-N
XLogP4.83
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.54
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[6-tert-butyl-2-(3-hydroxyphenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
CID 58956827
1-[6-tert-butyl-2-(2-fluorophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
CID 58956578
[4-[4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenyl] propanoate
CID 58956641
1-[(2S,4S)-6-methoxy-2-phenanthren-9-yl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
CID 71456666
1-[(2S,4S)-2-(3-hydroxyphenyl)-6-propan-2-yl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
CID 58956823
1-[(2R,4R)-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
CID 40526644
1-[(2S,4S)-2-(furan-2-yl)-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
CID 71577760
1-[(2S)-2-(furan-2-yl)-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
CID 135002891
1-[(2S,4S)-6-chloro-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]azepan-2-one
CID 46866851
[4-(2-oxopyrrolidin-1-yl)-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl] thiocyanate
CID 58956734
1-(5-amino-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)pyrrolidin-2-one
CID 3760504
1-[(2R,4S)-2-(3-chlorophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
CID 45103334

Frequently Asked Questions

What is the IUPAC name of 1-[6-tert-butyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[6-tert-butyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one (CID 143069958) is 1-[6-tert-butyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[6-tert-butyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[6-tert-butyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one is C=C/C(=C\S)C1CC(N2CCCC2=O)c2cc(C(C)(C)C)ccc2N1.
What is the InChIKey of 1-[6-tert-butyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one?
The InChIKey is IAJJABOMNDQFHL-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H28N2OS/c1-5-14(13-25)18-12-19(23-10-6-7-20(23)24)16-11-15(21(2,3)4)8-9-17(16)22-18/h5,8-9,11,13,18-19,22,25H,1,6-7,10,12H2,2-4H3/b14-13+.
What are the key properties of 1-[6-tert-butyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one?
1-[6-tert-butyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one has a molecular weight of 356.54 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-tert-butyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 143069958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).