[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)quinoline-4-carboxylate

C21H26N2O3 — CID 98878645

IUPAC[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)quinoline-4-carboxylate
SMILESCN(C)c1cc(C(=O)O[C@@H]2[C@H]3CCCO[C@@H]3C2(C)C)c2ccccc2n1
InChIInChI=1S/C21H26N2O3/c1-21(2)18-14(9-7-11-25-18)19(21)26-20(24)15-12-17(23(3)4)22-16-10-6-5-8-13(15)16/h5-6,8,10,12,14,18-19H,7,9,11H2,1-4H3/t14-,18-,19+/m0/s1
InChIKeyBRCKMYMYBDZUDL-ZOCIIQOWSA-N
MW354.45 g/mol
LogP3.66
Rot. Bonds3

About [(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)quinoline-4-carboxylate

[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)quinoline-4-carboxylate (PubChem CID 98878645) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is [(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)quinoline-4-carboxylate.

Molecular Properties

Compound Name[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)quinoline-4-carboxylate
PubChem CID98878645
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)quinoline-4-carboxylate
SMILESCN(C)c1cc(C(=O)O[C@@H]2[C@H]3CCCO[C@@H]3C2(C)C)c2ccccc2n1
InChIInChI=1S/C21H26N2O3/c1-21(2)18-14(9-7-11-25-18)19(21)26-20(24)15-12-17(23(3)4)22-16-10-6-5-8-13(15)16/h5-6,8,10,12,14,18-19H,7,9,11H2,1-4H3/t14-,18-,19+/m0/s1
InChIKeyBRCKMYMYBDZUDL-ZOCIIQOWSA-N
XLogP3.66
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)quinoline-4-carboxylate with MolForge

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Related Compounds

[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)pyridine-4-carboxylate
CID 98892054
[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] isoquinoline-1-carboxylate
CID 100900798
[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-methylbenzotriazole-5-carboxylate
CID 98787502
[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-cyano-1H-pyrrole-2-carboxylate
CID 100909056
(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoate
CID 102561659
[2-(dimethylamino)quinolin-4-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99698521
[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
CID 100893556
N-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-(oxolan-2-yl)propanamide
CID 71989359
[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-carbamoyl-1-phenylpyrazole-3-carboxylate
CID 100907311
(2R,3S)-4-[2-(dimethylamino)quinoline-4-carbonyl]-2-methylmorpholine-3-carboxamide
CID 122133427
[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(dimethylamino)quinoline-4-carboxylate
CID 99702824
2-(dimethylamino)-N-ethylquinoline-4-carboxamide
CID 53016631

Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)quinoline-4-carboxylate?
The IUPAC name of [(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)quinoline-4-carboxylate (CID 98878645) is [(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)quinoline-4-carboxylate.
What is the SMILES notation for [(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)quinoline-4-carboxylate?
The canonical SMILES for [(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)quinoline-4-carboxylate is CN(C)c1cc(C(=O)O[C@@H]2[C@H]3CCCO[C@@H]3C2(C)C)c2ccccc2n1.
What is the InChIKey of [(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)quinoline-4-carboxylate?
The InChIKey is BRCKMYMYBDZUDL-ZOCIIQOWSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-21(2)18-14(9-7-11-25-18)19(21)26-20(24)15-12-17(23(3)4)22-16-10-6-5-8-13(15)16/h5-6,8,10,12,14,18-19H,7,9,11H2,1-4H3/t14-,18-,19+/m0/s1.
What are the key properties of [(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)quinoline-4-carboxylate?
[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)quinoline-4-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)quinoline-4-carboxylate is sourced from PubChem (CID 98878645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).