2-methyl-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoline-8-carboxylic acid

C21H26N2O2 — CID 11883837

IUPAC2-methyl-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoline-8-carboxylic acid
SMILESCc1cc(N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c2cccc(C(=O)O)c2n1
InChIInChI=1S/C21H26N2O2/c1-13-8-17(15-6-5-7-16(19(24)25)18(15)22-13)23-12-21(4)10-14(23)9-20(2,3)11-21/h5-8,14H,9-12H2,1-4H3,(H,24,25)/t14-,21-/m0/s1
InChIKeyMXBJDXGXPZQDQY-QKKBWIMNSA-N
MW338.45 g/mol
LogP4.65
Rot. Bonds2

About 2-methyl-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoline-8-carboxylic acid

2-methyl-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoline-8-carboxylic acid (PubChem CID 11883837) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-methyl-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoline-8-carboxylic acid
PubChem CID11883837
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name2-methyl-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoline-8-carboxylic acid
SMILESCc1cc(N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c2cccc(C(=O)O)c2n1
InChIInChI=1S/C21H26N2O2/c1-13-8-17(15-6-5-7-16(19(24)25)18(15)22-13)23-12-21(4)10-14(23)9-20(2,3)11-21/h5-8,14H,9-12H2,1-4H3,(H,24,25)/t14-,21-/m0/s1
InChIKeyMXBJDXGXPZQDQY-QKKBWIMNSA-N
XLogP4.65
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoline-8-carboxylic acid with MolForge

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Related Compounds

5-methylsulfonyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzoic acid
CID 59706431
1-(8-carboxy-2-methylquinolin-4-yl)piperidine-4-carboxylate
CID 7138134
8-methoxy-4-methyl-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoline
CID 98114849
4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-8-carboxylic acid
CID 7138126
2-[3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propoxy]benzoic acid
CID 22681056
1-(8-fluoro-2-methylquinolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 122052496
(3-methylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 2928751
4-[8-(2H-pyrrol-3-yl)-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-1,7-naphthyridin-2-yl]morpholine
CID 148960361
[1-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 42692766
1-(8-fluoro-2-methylquinolin-4-yl)-3-methylazetidine-3-carboxamide
CID 138001197
4-[(8-carboxy-2-methylquinolin-4-yl)amino]phenolate
CID 54698935
4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 82212445

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoline-8-carboxylic acid?
The IUPAC name of 2-methyl-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoline-8-carboxylic acid (CID 11883837) is 2-methyl-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoline-8-carboxylic acid.
What is the SMILES notation for 2-methyl-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoline-8-carboxylic acid?
The canonical SMILES for 2-methyl-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoline-8-carboxylic acid is Cc1cc(N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c2cccc(C(=O)O)c2n1.
What is the InChIKey of 2-methyl-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoline-8-carboxylic acid?
The InChIKey is MXBJDXGXPZQDQY-QKKBWIMNSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-13-8-17(15-6-5-7-16(19(24)25)18(15)22-13)23-12-21(4)10-14(23)9-20(2,3)11-21/h5-8,14H,9-12H2,1-4H3,(H,24,25)/t14-,21-/m0/s1.
What are the key properties of 2-methyl-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoline-8-carboxylic acid?
2-methyl-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoline-8-carboxylic acid has a molecular weight of 338.45 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoline-8-carboxylic acid is sourced from PubChem (CID 11883837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).