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

C17H24N2O2 — CID 102877534

IUPAC1-[(5-methyl-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESCc1cncc(CN2C(C(=O)O)CCC3CCCCC32)c1
InChIInChI=1S/C17H24N2O2/c1-12-8-13(10-18-9-12)11-19-15-5-3-2-4-14(15)6-7-16(19)17(20)21/h8-10,14-16H,2-7,11H2,1H3,(H,20,21)
InChIKeyCZVLOYHIAKPADX-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.00
Rot. Bonds3

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

1-[(5-methyl-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (PubChem CID 102877534) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-[(5-methyl-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methyl-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
PubChem CID102877534
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name1-[(5-methyl-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESCc1cncc(CN2C(C(=O)O)CCC3CCCCC32)c1
InChIInChI=1S/C17H24N2O2/c1-12-8-13(10-18-9-12)11-19-15-5-3-2-4-14(15)6-7-16(19)17(20)21/h8-10,14-16H,2-7,11H2,1H3,(H,20,21)
InChIKeyCZVLOYHIAKPADX-UHFFFAOYSA-N
XLogP3.00
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471942
1-[(5-methylfuran-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471331
1-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66469520
1-[4-(dimethylamino)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471132
1-[(2-methyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 107044989
1-(2-ethylsulfonylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66469730
1-[(4,5-dibromothiophen-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 102845160
1-(4,4,4-trifluorobutyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 115514697
1-(5,6-dimethylpyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 114474547
1-[2-(dimethylamino)-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66470128
1-[2-(trifluoromethoxy)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471734
1-[(4-ethylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471311

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-[(5-methyl-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (CID 102877534) is 1-[(5-methyl-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-[(5-methyl-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-[(5-methyl-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is Cc1cncc(CN2C(C(=O)O)CCC3CCCCC32)c1.
What is the InChIKey of 1-[(5-methyl-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The InChIKey is CZVLOYHIAKPADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-12-8-13(10-18-9-12)11-19-15-5-3-2-4-14(15)6-7-16(19)17(20)21/h8-10,14-16H,2-7,11H2,1H3,(H,20,21).
What are the key properties of 1-[(5-methyl-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
1-[(5-methyl-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid has a molecular weight of 288.39 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 102877534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).