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

C21H28N2O5 — CID 120545359

IUPAC2-methyl-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]cyclohexane-1-carboxylic acid
SMILESCC1(NC(=O)CCCOc2ccc3c(c2)CCC(=O)N3)CCCCC1C(=O)O
InChIInChI=1S/C21H28N2O5/c1-21(11-3-2-5-16(21)20(26)27)23-19(25)6-4-12-28-15-8-9-17-14(13-15)7-10-18(24)22-17/h8-9,13,16H,2-7,10-12H2,1H3,(H,22,24)(H,23,25)(H,26,27)
InChIKeyNXMHEFCXCAQCCR-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.88
Rot. Bonds7

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

2-methyl-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 120545359) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-methyl-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]cyclohexane-1-carboxylic acid
PubChem CID120545359
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name2-methyl-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]cyclohexane-1-carboxylic acid
SMILESCC1(NC(=O)CCCOc2ccc3c(c2)CCC(=O)N3)CCCCC1C(=O)O
InChIInChI=1S/C21H28N2O5/c1-21(11-3-2-5-16(21)20(26)27)23-19(25)6-4-12-28-15-8-9-17-14(13-15)7-10-18(24)22-17/h8-9,13,16H,2-7,10-12H2,1H3,(H,22,24)(H,23,25)(H,26,27)
InChIKeyNXMHEFCXCAQCCR-UHFFFAOYSA-N
XLogP2.88
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]cyclohexane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

N-hydroxy-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 86580849
3-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]butanoic acid
CID 119221434
methyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate
CID 13109798
4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-(pyrrolidin-2-ylmethyl)butanamide
CID 119512002
N-[2-(methylamino)ethyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide;hydrochloride
CID 119501892
5-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]pentanehydrazide
CID 63576665
2-methyl-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]butanoic acid
CID 119199653
1-[methyl-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]amino]cyclohexane-1-carboxylic acid
CID 120539489
N-[[1-(4-fluorophenyl)cyclopentyl]methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 55781156
1-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]piperidine-4-carboxylic acid
CID 119166685
N-(2-amino-1-cyclopropylethyl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide;hydrochloride
CID 119615003
2-methyl-5-[[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]methyl]furan-3-carboxylic acid
CID 119226895

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-methyl-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]cyclohexane-1-carboxylic acid (CID 120545359) is 2-methyl-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-methyl-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]cyclohexane-1-carboxylic acid is CC1(NC(=O)CCCOc2ccc3c(c2)CCC(=O)N3)CCCCC1C(=O)O.
What is the InChIKey of 2-methyl-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is NXMHEFCXCAQCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-21(11-3-2-5-16(21)20(26)27)23-19(25)6-4-12-28-15-8-9-17-14(13-15)7-10-18(24)22-17/h8-9,13,16H,2-7,10-12H2,1H3,(H,22,24)(H,23,25)(H,26,27).
What are the key properties of 2-methyl-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]cyclohexane-1-carboxylic acid?
2-methyl-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 388.46 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120545359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).