(dicyclohexylamino) 1-(3-sulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate

C25H36N2O3S — CID 88715467

IUPAC(dicyclohexylamino) 1-(3-sulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate
SMILESO=C(ON(C1CCCCC1)C1CCCCC1)C1CCc2ccccc2N1C(=O)CCS
InChIInChI=1S/C25H36N2O3S/c28-24(17-18-31)26-22-14-8-7-9-19(22)15-16-23(26)25(29)30-27(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h7-9,14,20-21,23,31H,1-6,10-13,15-18H2
InChIKeyLTFXIHRZNCVTRY-UHFFFAOYSA-N
MW444.64 g/mol
LogP5.08
Rot. Bonds6

About (dicyclohexylamino) 1-(3-sulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate

(dicyclohexylamino) 1-(3-sulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate (PubChem CID 88715467) has the molecular formula C25H36N2O3S and a molecular weight of 444.64 g/mol. Its IUPAC name is (dicyclohexylamino) 1-(3-sulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate.

Molecular Properties

Compound Name(dicyclohexylamino) 1-(3-sulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate
PubChem CID88715467
Molecular FormulaC25H36N2O3S
Molecular Weight444.64 g/mol
Exact Mass444.24
IUPAC Name(dicyclohexylamino) 1-(3-sulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate
SMILESO=C(ON(C1CCCCC1)C1CCCCC1)C1CCc2ccccc2N1C(=O)CCS
InChIInChI=1S/C25H36N2O3S/c28-24(17-18-31)26-22-14-8-7-9-19(22)15-16-23(26)25(29)30-27(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h7-9,14,20-21,23,31H,1-6,10-13,15-18H2
InChIKeyLTFXIHRZNCVTRY-UHFFFAOYSA-N
XLogP5.08
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (dicyclohexylamino) 1-(3-sulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate with MolForge

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Related Compounds

methyl 1-(5-ethoxy-4,4-dimethyl-5-oxopentanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate
CID 70530029
3-chloro-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 36690377
(2S)-1-(3-acetylsulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 13336748
2-(2-ethylphenyl)-5-(2-methoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 70528351
N-cyclopentyl-N-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]acetamide
CID 113116402
2-[cyclohexyl(methyl)amino]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 54817931
(2R)-1-(2-benzoylsulfanylacetyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 92982822
2-[cyclopentyl(2,3-dihydroindole-1-carbonyl)amino]acetic acid
CID 61189507
N-[2-[cyclohexyl(methyl)amino]ethyl]-1-propanoyl-2,3-dihydroindole-2-carboxamide
CID 20954540
3-sulfanyl-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 107030708
N-cyclopentyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]acetamide
CID 113159384
3-cyclohexyl-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 2300886

Frequently Asked Questions

What is the IUPAC name of (dicyclohexylamino) 1-(3-sulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate?
The IUPAC name of (dicyclohexylamino) 1-(3-sulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate (CID 88715467) is (dicyclohexylamino) 1-(3-sulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate.
What is the SMILES notation for (dicyclohexylamino) 1-(3-sulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate?
The canonical SMILES for (dicyclohexylamino) 1-(3-sulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate is O=C(ON(C1CCCCC1)C1CCCCC1)C1CCc2ccccc2N1C(=O)CCS.
What is the InChIKey of (dicyclohexylamino) 1-(3-sulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate?
The InChIKey is LTFXIHRZNCVTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3S/c28-24(17-18-31)26-22-14-8-7-9-19(22)15-16-23(26)25(29)30-27(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h7-9,14,20-21,23,31H,1-6,10-13,15-18H2.
What are the key properties of (dicyclohexylamino) 1-(3-sulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate?
(dicyclohexylamino) 1-(3-sulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate has a molecular weight of 444.64 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (dicyclohexylamino) 1-(3-sulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate is sourced from PubChem (CID 88715467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).