4-[[8-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoic acid

C18H25N3O4S — CID 164929747

IUPAC4-[[8-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoic acid
SMILESCC(C)(S)CC(=O)NN=C1CCCc2cc(OCCCC(=O)O)cnc21
InChIInChI=1S/C18H25N3O4S/c1-18(2,26)10-15(22)21-20-14-6-3-5-12-9-13(11-19-17(12)14)25-8-4-7-16(23)24/h9,11,26H,3-8,10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyBNOXCZSKACFIGA-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.58
Rot. Bonds8

About 4-[[8-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoic acid

4-[[8-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoic acid (PubChem CID 164929747) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is 4-[[8-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoic acid.

Molecular Properties

Compound Name4-[[8-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoic acid
PubChem CID164929747
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name4-[[8-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoic acid
SMILESCC(C)(S)CC(=O)NN=C1CCCc2cc(OCCCC(=O)O)cnc21
InChIInChI=1S/C18H25N3O4S/c1-18(2,26)10-15(22)21-20-14-6-3-5-12-9-13(11-19-17(12)14)25-8-4-7-16(23)24/h9,11,26H,3-8,10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyBNOXCZSKACFIGA-UHFFFAOYSA-N
XLogP2.58
TPSA100.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[[8-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-[[(8Z)-8-(3,3-dimethylbutanoylhydrazinylidene)-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoate
CID 172941362
4-[[(5Z)-5-(3,3-dimethylbutanoylhydrazinylidene)-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid
CID 172963359
4-[[4-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoic acid
CID 142606286
(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-(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-[[5-[(Z)-C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]-2-pyridinyl]oxy]butanoic acid
CID 155398985
(2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinolin-2-yl]oxy]butanoate
CID 155398941
4-[[5-[2-(3-methyl-3-sulfanylbutanoyl)hydrazinyl]-4,6,7,8-tetrahydroquinoxalin-2-yl]oxy]butanoic acid
CID 155388276
4-[[(5E)-5-[[3-[[3-[4-[1-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid
CID 162440714
4-[5-[(Z)-N-(3,3-dimethylbutanoylamino)-C-methylcarbonimidoyl]pyrimidin-2-yl]oxybutanoic acid
CID 172941357
5-(2,3-dihydro-1H-inden-5-yloxy)pentan-2-one
CID 43793468
(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

Frequently Asked Questions

What is the IUPAC name of 4-[[8-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoic acid?
The IUPAC name of 4-[[8-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoic acid (CID 164929747) is 4-[[8-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoic acid.
What is the SMILES notation for 4-[[8-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoic acid?
The canonical SMILES for 4-[[8-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoic acid is CC(C)(S)CC(=O)NN=C1CCCc2cc(OCCCC(=O)O)cnc21.
What is the InChIKey of 4-[[8-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoic acid?
The InChIKey is BNOXCZSKACFIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-18(2,26)10-15(22)21-20-14-6-3-5-12-9-13(11-19-17(12)14)25-8-4-7-16(23)24/h9,11,26H,3-8,10H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-[[8-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoic acid?
4-[[8-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoic acid has a molecular weight of 379.48 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoic acid is sourced from PubChem (CID 164929747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).