4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid

C24H31N3O3 — CID 59450902

IUPAC4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O
InChIInChI=1S/C24H31N3O3/c28-23-22(24(29)30)25-20-10-6-7-11-21(20)27(23)19-14-17-12-13-18(15-19)26(17)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?
InChIKeyBSVQUYVESVZPNH-DFNIBXOVSA-N
MW409.53 g/mol
LogP4.38
Rot. Bonds3

About 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid

4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid (PubChem CID 59450902) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
PubChem CID59450902
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O
InChIInChI=1S/C24H31N3O3/c28-23-22(24(29)30)25-20-10-6-7-11-21(20)27(23)19-14-17-12-13-18(15-19)26(17)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?
InChIKeyBSVQUYVESVZPNH-DFNIBXOVSA-N
XLogP4.38
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The IUPAC name of 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid (CID 59450902) is 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid.
What is the SMILES notation for 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The canonical SMILES for 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid is O=C(O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O.
What is the InChIKey of 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The InChIKey is BSVQUYVESVZPNH-DFNIBXOVSA-N. The full InChI is InChI=1S/C24H31N3O3/c28-23-22(24(29)30)25-20-10-6-7-11-21(20)27(23)19-14-17-12-13-18(15-19)26(17)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-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid has a molecular weight of 409.53 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid is sourced from PubChem (CID 59450902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).