4-[(3R,5S,6R,8S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxylic acid

C20H22N2O3 — CID 54770528

IUPAC4-[(3R,5S,6R,8S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxylic acid
SMILESCC[C@]12CN3CC[C@H]1C[C@@H]3[C@H](c1ccnc3ccc(C(=O)O)cc13)O2
InChIInChI=1S/C20H22N2O3/c1-2-20-11-22-8-6-13(20)10-17(22)18(25-20)14-5-7-21-16-4-3-12(19(23)24)9-15(14)16/h3-5,7,9,13,17-18H,2,6,8,10-11H2,1H3,(H,23,24)/t13-,17+,18-,20-/m0/s1
InChIKeyMAFRYDAOVAFQOP-XKMKODIBSA-N
MW338.41 g/mol
LogP3.25
Rot. Bonds3

About 4-[(3R,5S,6R,8S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxylic acid

4-[(3R,5S,6R,8S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxylic acid (PubChem CID 54770528) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-[(3R,5S,6R,8S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name4-[(3R,5S,6R,8S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxylic acid
PubChem CID54770528
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name4-[(3R,5S,6R,8S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxylic acid
SMILESCC[C@]12CN3CC[C@H]1C[C@@H]3[C@H](c1ccnc3ccc(C(=O)O)cc13)O2
InChIInChI=1S/C20H22N2O3/c1-2-20-11-22-8-6-13(20)10-17(22)18(25-20)14-5-7-21-16-4-3-12(19(23)24)9-15(14)16/h3-5,7,9,13,17-18H,2,6,8,10-11H2,1H3,(H,23,24)/t13-,17+,18-,20-/m0/s1
InChIKeyMAFRYDAOVAFQOP-XKMKODIBSA-N
XLogP3.25
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S,6R,8S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxylic acid?
The IUPAC name of 4-[(3R,5S,6R,8S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxylic acid (CID 54770528) is 4-[(3R,5S,6R,8S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxylic acid.
What is the SMILES notation for 4-[(3R,5S,6R,8S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxylic acid?
The canonical SMILES for 4-[(3R,5S,6R,8S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxylic acid is CC[C@]12CN3CC[C@H]1C[C@@H]3[C@H](c1ccnc3ccc(C(=O)O)cc13)O2.
What is the InChIKey of 4-[(3R,5S,6R,8S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxylic acid?
The InChIKey is MAFRYDAOVAFQOP-XKMKODIBSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-2-20-11-22-8-6-13(20)10-17(22)18(25-20)14-5-7-21-16-4-3-12(19(23)24)9-15(14)16/h3-5,7,9,13,17-18H,2,6,8,10-11H2,1H3,(H,23,24)/t13-,17+,18-,20-/m0/s1.
What are the key properties of 4-[(3R,5S,6R,8S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxylic acid?
4-[(3R,5S,6R,8S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxylic acid has a molecular weight of 338.41 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5S,6R,8S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxylic acid is sourced from PubChem (CID 54770528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).