ethyl (1S,2S,4R)-2-ethyl-7-(quinoline-6-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

C21H24N2O3 — CID 164694293

IUPACethyl (1S,2S,4R)-2-ethyl-7-(quinoline-6-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2C(=O)c1ccc2ncccc2c1
InChIInChI=1S/C21H24N2O3/c1-3-21(20(25)26-4-2)13-16-8-10-18(21)23(16)19(24)15-7-9-17-14(12-15)6-5-11-22-17/h5-7,9,11-12,16,18H,3-4,8,10,13H2,1-2H3/t16-,18+,21+/m1/s1
InChIKeyAUTUMTOIZBLIOS-MMOPVJDHSA-N
MW352.43 g/mol
LogP3.57
Rot. Bonds4

About ethyl (1S,2S,4R)-2-ethyl-7-(quinoline-6-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1S,2S,4R)-2-ethyl-7-(quinoline-6-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164694293) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is ethyl (1S,2S,4R)-2-ethyl-7-(quinoline-6-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4R)-2-ethyl-7-(quinoline-6-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID164694293
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Nameethyl (1S,2S,4R)-2-ethyl-7-(quinoline-6-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2C(=O)c1ccc2ncccc2c1
InChIInChI=1S/C21H24N2O3/c1-3-21(20(25)26-4-2)13-16-8-10-18(21)23(16)19(24)15-7-9-17-14(12-15)6-5-11-22-17/h5-7,9,11-12,16,18H,3-4,8,10,13H2,1-2H3/t16-,18+,21+/m1/s1
InChIKeyAUTUMTOIZBLIOS-MMOPVJDHSA-N
XLogP3.57
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1S,2S,4R)-2-ethyl-7-(quinoline-6-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

ethyl (1S,2S,4R)-2-ethyl-7-(pyridazine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688520
ethyl (1S,2S,4R)-7-(1,3-benzodioxole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688168
ethyl (1S,2S,4R)-2-ethyl-7-[3-(1H-pyrazol-4-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164690261
ethyl (1S,2S,4R)-2-ethyl-7-[4-(1H-pyrazol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164699771
ethyl (1S,2S,4R)-2-ethyl-7-(2-pyrazol-1-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688116
ethyl (1S,2S,4R)-2-benzyl-7-(1-ethyl-2-oxopyridine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688822
(1R,2R,4S)-2-ethyl-7-[3-(1H-imidazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146042083
ethyl (E)-3-quinolin-6-ylbut-2-enoate
CID 18761648
ethyl (1R,2R,4S)-7-benzylsulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146042857
[(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-quinolin-6-ylmethanone
CID 124870148
ethyl (1S,2S,4R)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 165423379
ethyl 2,2-difluoro-3-oxo-3-quinolin-6-ylpropanoate
CID 63095632

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4R)-2-ethyl-7-(quinoline-6-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1S,2S,4R)-2-ethyl-7-(quinoline-6-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 164694293) is ethyl (1S,2S,4R)-2-ethyl-7-(quinoline-6-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4R)-2-ethyl-7-(quinoline-6-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,4R)-2-ethyl-7-(quinoline-6-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2C(=O)c1ccc2ncccc2c1.
What is the InChIKey of ethyl (1S,2S,4R)-2-ethyl-7-(quinoline-6-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is AUTUMTOIZBLIOS-MMOPVJDHSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-3-21(20(25)26-4-2)13-16-8-10-18(21)23(16)19(24)15-7-9-17-14(12-15)6-5-11-22-17/h5-7,9,11-12,16,18H,3-4,8,10,13H2,1-2H3/t16-,18+,21+/m1/s1.
What are the key properties of ethyl (1S,2S,4R)-2-ethyl-7-(quinoline-6-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1S,2S,4R)-2-ethyl-7-(quinoline-6-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4R)-2-ethyl-7-(quinoline-6-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164694293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).