1-[methyl-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]amino]cyclohexane-1-carboxylic acid

C21H28N2O5 — CID 120539489

IUPAC1-[methyl-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)CCCOc1ccc2c(c1)CCC(=O)N2)C1(C(=O)O)CCCCC1
InChIInChI=1S/C21H28N2O5/c1-23(21(20(26)27)11-3-2-4-12-21)19(25)6-5-13-28-16-8-9-17-15(14-16)7-10-18(24)22-17/h8-9,14H,2-7,10-13H2,1H3,(H,22,24)(H,26,27)
InChIKeyJFWZMLHGLNGLST-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.98
Rot. Bonds7

About 1-[methyl-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]amino]cyclohexane-1-carboxylic acid

1-[methyl-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 120539489) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is 1-[methyl-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[methyl-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID120539489
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name1-[methyl-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)CCCOc1ccc2c(c1)CCC(=O)N2)C1(C(=O)O)CCCCC1
InChIInChI=1S/C21H28N2O5/c1-23(21(20(26)27)11-3-2-4-12-21)19(25)6-5-13-28-16-8-9-17-15(14-16)7-10-18(24)22-17/h8-9,14H,2-7,10-13H2,1H3,(H,22,24)(H,26,27)
InChIKeyJFWZMLHGLNGLST-UHFFFAOYSA-N
XLogP2.98
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[methyl-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[methyl-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]amino]cyclohexane-1-carboxylic acid (CID 120539489) is 1-[methyl-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[methyl-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[methyl-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]amino]cyclohexane-1-carboxylic acid is CN(C(=O)CCCOc1ccc2c(c1)CCC(=O)N2)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[methyl-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is JFWZMLHGLNGLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-23(21(20(26)27)11-3-2-4-12-21)19(25)6-5-13-28-16-8-9-17-15(14-16)7-10-18(24)22-17/h8-9,14H,2-7,10-13H2,1H3,(H,22,24)(H,26,27).
What are the key properties of 1-[methyl-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]amino]cyclohexane-1-carboxylic acid?
1-[methyl-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 388.46 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120539489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).