4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid

C25H31N3O3 — CID 46179069

IUPAC4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O
InChIInChI=1S/C25H31N3O3/c29-24-23(25(30)31)26-21-6-1-2-7-22(21)28(24)20-13-17-8-9-18(14-20)27(17)19-11-15-4-3-5-16(10-15)12-19/h1-2,6-7,15-20H,3-5,8-14H2,(H,30,31)/t15?,16?,17-,18+,19?,20?
InChIKeyWKPMMJFYKKQWLO-YVAWMCKGSA-N
MW421.54 g/mol
LogP4.23
Rot. Bonds3

About 4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid

4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid (PubChem CID 46179069) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
PubChem CID46179069
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O
InChIInChI=1S/C25H31N3O3/c29-24-23(25(30)31)26-21-6-1-2-7-22(21)28(24)20-13-17-8-9-18(14-20)27(17)19-11-15-4-3-5-16(10-15)12-19/h1-2,6-7,15-20H,3-5,8-14H2,(H,30,31)/t15?,16?,17-,18+,19?,20?
InChIKeyWKPMMJFYKKQWLO-YVAWMCKGSA-N
XLogP4.23
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The IUPAC name of 4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid (CID 46179069) is 4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid.
What is the SMILES notation for 4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The canonical SMILES for 4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-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)N3C2CC3CCCC(C3)C2)c1=O.
What is the InChIKey of 4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The InChIKey is WKPMMJFYKKQWLO-YVAWMCKGSA-N. The full InChI is InChI=1S/C25H31N3O3/c29-24-23(25(30)31)26-21-6-1-2-7-22(21)28(24)20-13-17-8-9-18(14-20)27(17)19-11-15-4-3-5-16(10-15)12-19/h1-2,6-7,15-20H,3-5,8-14H2,(H,30,31)/t15?,16?,17-,18+,19?,20?.
What are the key properties of 4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid has a molecular weight of 421.54 g/mol, XLogP of 4.23, 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-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid is sourced from PubChem (CID 46179069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).