(2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinolin-2-yl]oxy]butanoate

C22H28N4O6S — CID 155398941

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinolin-2-yl]oxy]butanoate
SMILESCC(C)(S)CC(=O)N/N=C1/CCCc2nc(OCCCC(=O)ON3C(=O)CCC3=O)ccc21
InChIInChI=1S/C22H28N4O6S/c1-22(2,33)13-17(27)25-24-16-6-3-5-15-14(16)8-9-18(23-15)31-12-4-7-21(30)32-26-19(28)10-11-20(26)29/h8-9,33H,3-7,10-13H2,1-2H3,(H,25,27)/b24-16-
InChIKeyWGFSFVCEEDXFJJ-JLPGSUDCSA-N
MW476.56 g/mol
LogP2.10
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinolin-2-yl]oxy]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinolin-2-yl]oxy]butanoate (PubChem CID 155398941) has the molecular formula C22H28N4O6S and a molecular weight of 476.56 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinolin-2-yl]oxy]butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinolin-2-yl]oxy]butanoate
PubChem CID155398941
Molecular FormulaC22H28N4O6S
Molecular Weight476.56 g/mol
Exact Mass476.17
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinolin-2-yl]oxy]butanoate
SMILESCC(C)(S)CC(=O)N/N=C1/CCCc2nc(OCCCC(=O)ON3C(=O)CCC3=O)ccc21
InChIInChI=1S/C22H28N4O6S/c1-22(2,33)13-17(27)25-24-16-6-3-5-15-14(16)8-9-18(23-15)31-12-4-7-21(30)32-26-19(28)10-11-20(26)29/h8-9,33H,3-7,10-13H2,1-2H3,(H,25,27)/b24-16-
InChIKeyWGFSFVCEEDXFJJ-JLPGSUDCSA-N
XLogP2.10
TPSA127.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinolin-2-yl]oxy]butanoate with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-(3,3-dimethylbutanoylhydrazinylidene)-7,8-dihydro-6H-quinolin-2-yl]oxy]butanoate
CID 172964919
(2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-4-fluoro-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate
CID 138720499
(2,5-dioxopyrrolidin-1-yl) 4-[4-[C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]phenoxy]butanoate
CID 122507040
(2,5-dioxopyrrolidin-1-yl) 4-[[(8Z)-8-(3,3-dimethylbutanoylhydrazinylidene)-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoate
CID 172941362
(2,5-dioxopyrrolidin-1-yl) 4-[[5-(4-methyl-2-oxo-4-sulfanylpentyl)imino-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]oxy]butanoate
CID 158696950
2-(2,5-dioxopyrrolidin-1-yl)-4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid
CID 138680008
4-[[(5Z)-5-(3,3-dimethylbutanoylhydrazinylidene)-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid
CID 172963359
4-[[8-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoic acid
CID 164929747
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(2,5-dioxopyrrolidin-1-yl) 4-[4-[[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-(4-methoxyphenyl)methyl]phenoxy]butanoate
CID 23069524
(2,5-dioxopyrrolidin-1-yl) 8,8-dimethyl-5-oxononanoate
CID 147058530
(2,5-dioxopyrrolidin-1-yl) 6-oxoheptanoate;ethane
CID 156842096

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinolin-2-yl]oxy]butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinolin-2-yl]oxy]butanoate (CID 155398941) is (2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinolin-2-yl]oxy]butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinolin-2-yl]oxy]butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinolin-2-yl]oxy]butanoate is CC(C)(S)CC(=O)N/N=C1/CCCc2nc(OCCCC(=O)ON3C(=O)CCC3=O)ccc21.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinolin-2-yl]oxy]butanoate?
The InChIKey is WGFSFVCEEDXFJJ-JLPGSUDCSA-N. The full InChI is InChI=1S/C22H28N4O6S/c1-22(2,33)13-17(27)25-24-16-6-3-5-15-14(16)8-9-18(23-15)31-12-4-7-21(30)32-26-19(28)10-11-20(26)29/h8-9,33H,3-7,10-13H2,1-2H3,(H,25,27)/b24-16-.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinolin-2-yl]oxy]butanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinolin-2-yl]oxy]butanoate has a molecular weight of 476.56 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinolin-2-yl]oxy]butanoate is sourced from PubChem (CID 155398941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).