1-[4-(dimethylamino)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

C16H28N2O3 — CID 66471132

IUPAC1-[4-(dimethylamino)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESCN(C)C(=O)CCCN1C(C(=O)O)CCC2CCCCC21
InChIInChI=1S/C16H28N2O3/c1-17(2)15(19)8-5-11-18-13-7-4-3-6-12(13)9-10-14(18)16(20)21/h12-14H,3-11H2,1-2H3,(H,20,21)
InChIKeyRUOFHQYFBCJNOK-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.96
Rot. Bonds5

About 1-[4-(dimethylamino)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

1-[4-(dimethylamino)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (PubChem CID 66471132) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(dimethylamino)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
PubChem CID66471132
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-[4-(dimethylamino)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESCN(C)C(=O)CCCN1C(C(=O)O)CCC2CCCCC21
InChIInChI=1S/C16H28N2O3/c1-17(2)15(19)8-5-11-18-13-7-4-3-6-12(13)9-10-14(18)16(20)21/h12-14H,3-11H2,1-2H3,(H,20,21)
InChIKeyRUOFHQYFBCJNOK-UHFFFAOYSA-N
XLogP1.96
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(dimethylamino)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid with MolForge

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Related Compounds

1-[2-(dimethylamino)-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66470128
1-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471942
1-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66469520
1-(4,4,4-trifluorobutyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 115514697
1-(2-ethylsulfonylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66469730
1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471931
1-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 163805410
1-nonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469098
1-[2-(trifluoromethoxy)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471734
1-[(5-methyl-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 102877534
1-[(2-methyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 107044989
1-(1-methylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471161

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-[4-(dimethylamino)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (CID 66471132) is 1-[4-(dimethylamino)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-[4-(dimethylamino)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-[4-(dimethylamino)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is CN(C)C(=O)CCCN1C(C(=O)O)CCC2CCCCC21.
What is the InChIKey of 1-[4-(dimethylamino)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The InChIKey is RUOFHQYFBCJNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-17(2)15(19)8-5-11-18-13-7-4-3-6-12(13)9-10-14(18)16(20)21/h12-14H,3-11H2,1-2H3,(H,20,21).
What are the key properties of 1-[4-(dimethylamino)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
1-[4-(dimethylamino)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 66471132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).