5-[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]pentanoic acid

C19H27NO3 — CID 95414286

IUPAC5-[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]pentanoic acid
SMILESCC(C)CC(=O)N1CCCc2cc(CCCCC(=O)O)ccc21
InChIInChI=1S/C19H27NO3/c1-14(2)12-18(21)20-11-5-7-16-13-15(9-10-17(16)20)6-3-4-8-19(22)23/h9-10,13-14H,3-8,11-12H2,1-2H3,(H,22,23)
InChIKeyUPRMADAJUWISHP-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.81
Rot. Bonds7

About 5-[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]pentanoic acid

5-[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]pentanoic acid (PubChem CID 95414286) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 5-[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]pentanoic acid
PubChem CID95414286
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name5-[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]pentanoic acid
SMILESCC(C)CC(=O)N1CCCc2cc(CCCCC(=O)O)ccc21
InChIInChI=1S/C19H27NO3/c1-14(2)12-18(21)20-11-5-7-16-13-15(9-10-17(16)20)6-3-4-8-19(22)23/h9-10,13-14H,3-8,11-12H2,1-2H3,(H,22,23)
InChIKeyUPRMADAJUWISHP-UHFFFAOYSA-N
XLogP3.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-6-yl]butanoic acid
CID 82260139
3-methyl-1-[6-[3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
CID 158471826
1-[6-[3-(3,4-dichlorophenyl)-3-oxopropyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-1-one
CID 159263251
1-[6-(4-aminobutyl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
CID 82260070
1-[6-(2-aminoacetyl)-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-1-one
CID 82341227
5-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]pentanoic acid
CID 82260166
3-methyl-5-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 62964343
3-methyl-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 134060030
N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]-4-(trifluoromethyl)benzamide
CID 142580229
5-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 43580051
N,N-diethyl-1-(3-methylbutanoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 134031013
1-(6-amino-3,4-dihydro-2H-quinolin-1-yl)-3-methylpentan-1-one
CID 114873454

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]pentanoic acid?
The IUPAC name of 5-[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]pentanoic acid (CID 95414286) is 5-[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]pentanoic acid.
What is the SMILES notation for 5-[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]pentanoic acid?
The canonical SMILES for 5-[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]pentanoic acid is CC(C)CC(=O)N1CCCc2cc(CCCCC(=O)O)ccc21.
What is the InChIKey of 5-[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]pentanoic acid?
The InChIKey is UPRMADAJUWISHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-14(2)12-18(21)20-11-5-7-16-13-15(9-10-17(16)20)6-3-4-8-19(22)23/h9-10,13-14H,3-8,11-12H2,1-2H3,(H,22,23).
What are the key properties of 5-[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]pentanoic acid?
5-[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]pentanoic acid has a molecular weight of 317.43 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]pentanoic acid is sourced from PubChem (CID 95414286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).