4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxaline-2-carboxylic acid

C25H31N3O3 — CID 118329622

IUPAC4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H]2N3C2CC3CCCC(C3)C2)c1=O
InChIInChI=1S/C25H31N3O3/c29-24-23(25(30)31)26-19-8-1-2-9-20(19)28(24)22-14-17-7-4-10-21(22)27(17)18-12-15-5-3-6-16(11-15)13-18/h1-2,8-9,15-18,21-22H,3-7,10-14H2,(H,30,31)/t15?,16?,17-,18?,21+,22+/m0/s1
InChIKeyAGZFIJWSBHUDFK-SLJCDCDHSA-N
MW421.54 g/mol
LogP4.23
Rot. Bonds3

About 4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxaline-2-carboxylic acid

4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxaline-2-carboxylic acid (PubChem CID 118329622) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxaline-2-carboxylic acid
PubChem CID118329622
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H]2N3C2CC3CCCC(C3)C2)c1=O
InChIInChI=1S/C25H31N3O3/c29-24-23(25(30)31)26-19-8-1-2-9-20(19)28(24)22-14-17-7-4-10-21(22)27(17)18-12-15-5-3-6-16(11-15)13-18/h1-2,8-9,15-18,21-22H,3-7,10-14H2,(H,30,31)/t15?,16?,17-,18?,21+,22+/m0/s1
InChIKeyAGZFIJWSBHUDFK-SLJCDCDHSA-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-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxaline-2-carboxylic acid with MolForge

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Related Compounds

4-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-iminobutanoic acid
CID 118329531
(2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetic acid
CID 118329626
ethyl 4-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate
CID 118329537
7-[4-[(1S,5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonyl]oxy-4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 134250759
ethyl 2-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetate
CID 118329621
(2S)-1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid
CID 71566726
2-[(E)-1-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid
CID 118097844
4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonitrile;4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethoxyethane;phosphorosoformonitrile
CID 162025143
2-[1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid
CID 123502877
2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid
CID 123674957
2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-methoxyethoxyimino)acetic acid
CID 123690371
(4E)-4-[4-[(1R,5S)-9-[(5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid
CID 144657707

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxaline-2-carboxylic acid?
The IUPAC name of 4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxaline-2-carboxylic acid (CID 118329622) is 4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxaline-2-carboxylic acid.
What is the SMILES notation for 4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxaline-2-carboxylic acid?
The canonical SMILES for 4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxaline-2-carboxylic acid is O=C(O)c1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H]2N3C2CC3CCCC(C3)C2)c1=O.
What is the InChIKey of 4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxaline-2-carboxylic acid?
The InChIKey is AGZFIJWSBHUDFK-SLJCDCDHSA-N. The full InChI is InChI=1S/C25H31N3O3/c29-24-23(25(30)31)26-19-8-1-2-9-20(19)28(24)22-14-17-7-4-10-21(22)27(17)18-12-15-5-3-6-16(11-15)13-18/h1-2,8-9,15-18,21-22H,3-7,10-14H2,(H,30,31)/t15?,16?,17-,18?,21+,22+/m0/s1.
What are the key properties of 4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxaline-2-carboxylic acid?
4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-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-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxaline-2-carboxylic acid is sourced from PubChem (CID 118329622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).