4-[(1S,5R)-9-cyclooctyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxaline-2-carboxylic acid

C24H31N3O4 — CID 59450954

IUPAC4-[(1S,5R)-9-cyclooctyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2ccccc2n(C2C[C@H]3COC[C@@H](C2)N3C2CCCCCCC2)c1=O
InChIInChI=1S/C24H31N3O4/c28-23-22(24(29)30)25-20-10-6-7-11-21(20)27(23)17-12-18-14-31-15-19(13-17)26(18)16-8-4-2-1-3-5-9-16/h6-7,10-11,16-19H,1-5,8-9,12-15H2,(H,29,30)/t17?,18-,19+
InChIKeyHGYDUCGUYXZXRS-YQQQUEKLSA-N
MW425.53 g/mol
LogP3.61
Rot. Bonds3

About 4-[(1S,5R)-9-cyclooctyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxaline-2-carboxylic acid

4-[(1S,5R)-9-cyclooctyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxaline-2-carboxylic acid (PubChem CID 59450954) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-[(1S,5R)-9-cyclooctyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1S,5R)-9-cyclooctyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxaline-2-carboxylic acid
PubChem CID59450954
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name4-[(1S,5R)-9-cyclooctyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2ccccc2n(C2C[C@H]3COC[C@@H](C2)N3C2CCCCCCC2)c1=O
InChIInChI=1S/C24H31N3O4/c28-23-22(24(29)30)25-20-10-6-7-11-21(20)27(23)17-12-18-14-31-15-19(13-17)26(18)16-8-4-2-1-3-5-9-16/h6-7,10-11,16-19H,1-5,8-9,12-15H2,(H,29,30)/t17?,18-,19+
InChIKeyHGYDUCGUYXZXRS-YQQQUEKLSA-N
XLogP3.61
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-9-cyclooctyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxaline-2-carboxylic acid?
The IUPAC name of 4-[(1S,5R)-9-cyclooctyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxaline-2-carboxylic acid (CID 59450954) is 4-[(1S,5R)-9-cyclooctyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxaline-2-carboxylic acid.
What is the SMILES notation for 4-[(1S,5R)-9-cyclooctyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxaline-2-carboxylic acid?
The canonical SMILES for 4-[(1S,5R)-9-cyclooctyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxaline-2-carboxylic acid is O=C(O)c1nc2ccccc2n(C2C[C@H]3COC[C@@H](C2)N3C2CCCCCCC2)c1=O.
What is the InChIKey of 4-[(1S,5R)-9-cyclooctyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxaline-2-carboxylic acid?
The InChIKey is HGYDUCGUYXZXRS-YQQQUEKLSA-N. The full InChI is InChI=1S/C24H31N3O4/c28-23-22(24(29)30)25-20-10-6-7-11-21(20)27(23)17-12-18-14-31-15-19(13-17)26(18)16-8-4-2-1-3-5-9-16/h6-7,10-11,16-19H,1-5,8-9,12-15H2,(H,29,30)/t17?,18-,19+.
What are the key properties of 4-[(1S,5R)-9-cyclooctyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxaline-2-carboxylic acid?
4-[(1S,5R)-9-cyclooctyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxaline-2-carboxylic acid has a molecular weight of 425.53 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5R)-9-cyclooctyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxaline-2-carboxylic acid is sourced from PubChem (CID 59450954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).