[5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 3-cyclohexyl-2-methylpropanoate

C26H38N2O4 — CID 23342067

IUPAC[5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 3-cyclohexyl-2-methylpropanoate
SMILESCCC(NC(C)C)C(O)c1ccc(OC(=O)C(C)CC2CCCCC2)c2[nH]c(=O)ccc12
InChIInChI=1S/C26H38N2O4/c1-5-21(27-16(2)3)25(30)20-11-13-22(24-19(20)12-14-23(29)28-24)32-26(31)17(4)15-18-9-7-6-8-10-18/h11-14,16-18,21,25,27,30H,5-10,15H2,1-4H3,(H,28,29)
InChIKeyIERQYSDJDIESES-UHFFFAOYSA-N
MW442.60 g/mol
LogP4.85
Rot. Bonds9

About [5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 3-cyclohexyl-2-methylpropanoate

[5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 3-cyclohexyl-2-methylpropanoate (PubChem CID 23342067) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is [5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 3-cyclohexyl-2-methylpropanoate.

Molecular Properties

Compound Name[5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 3-cyclohexyl-2-methylpropanoate
PubChem CID23342067
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC Name[5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 3-cyclohexyl-2-methylpropanoate
SMILESCCC(NC(C)C)C(O)c1ccc(OC(=O)C(C)CC2CCCCC2)c2[nH]c(=O)ccc12
InChIInChI=1S/C26H38N2O4/c1-5-21(27-16(2)3)25(30)20-11-13-22(24-19(20)12-14-23(29)28-24)32-26(31)17(4)15-18-9-7-6-8-10-18/h11-14,16-18,21,25,27,30H,5-10,15H2,1-4H3,(H,28,29)
InChIKeyIERQYSDJDIESES-UHFFFAOYSA-N
XLogP4.85
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate
CID 54004191
8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;sulfuric acid
CID 70362996
[2-(benzylamino)-1-[8-(2-cyclohexylacetyl)oxy-2-oxo-1H-quinolin-5-yl]butyl] cyclohexanecarboxylate
CID 23342063
[5-[2-(benzylamino)-1-hydroxybutyl]-2-oxo-1H-quinolin-8-yl] 4-chlorobenzoate
CID 23342058
5-[2-[cyclohexyl(methyl)amino]-1-hydroxybutyl]-8-hydroxy-1H-quinolin-2-one
CID 15590476
[5-[1-acetyloxy-1-cyclohexyl-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate
CID 70589798
[5-[1-(cyclobutanecarbonyloxy)-2-(propan-2-ylamino)ethyl]-2-oxo-1H-quinolin-8-yl] 4-methylbenzoate
CID 23342070
8-hydroxy-5-[(1S)-1-hydroxypropyl]-1H-quinolin-2-one
CID 143600392
3-cyclohexyl-2-[(1-hydroxy-2,3-dimethylpentyl)amino]propanamide
CID 91328621
diethyl 2-chloro-2-[1-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]propanedioate
CID 66597042
3-amino-4-cyclohexyl-N-(2,5-diethoxyphenyl)-2-hydroxybutanamide;hydrochloride
CID 21198823
3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]-N-[[3-[[[(2R)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]cyclohexyl]methyl]propanamide
CID 66858300

Frequently Asked Questions

What is the IUPAC name of [5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 3-cyclohexyl-2-methylpropanoate?
The IUPAC name of [5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 3-cyclohexyl-2-methylpropanoate (CID 23342067) is [5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 3-cyclohexyl-2-methylpropanoate.
What is the SMILES notation for [5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 3-cyclohexyl-2-methylpropanoate?
The canonical SMILES for [5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 3-cyclohexyl-2-methylpropanoate is CCC(NC(C)C)C(O)c1ccc(OC(=O)C(C)CC2CCCCC2)c2[nH]c(=O)ccc12.
What is the InChIKey of [5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 3-cyclohexyl-2-methylpropanoate?
The InChIKey is IERQYSDJDIESES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O4/c1-5-21(27-16(2)3)25(30)20-11-13-22(24-19(20)12-14-23(29)28-24)32-26(31)17(4)15-18-9-7-6-8-10-18/h11-14,16-18,21,25,27,30H,5-10,15H2,1-4H3,(H,28,29).
What are the key properties of [5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 3-cyclohexyl-2-methylpropanoate?
[5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 3-cyclohexyl-2-methylpropanoate has a molecular weight of 442.60 g/mol, XLogP of 4.85, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 3-cyclohexyl-2-methylpropanoate is sourced from PubChem (CID 23342067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).