4-[8-(1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid

C26H31N3O3 — CID 25214194

IUPAC4-[8-(1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2ccccc2n(C2CC3CCC(C2)N3C23CC4CC(CC(C4)C2)C3)c1=O
InChIInChI=1S/C26H31N3O3/c30-24-23(25(31)32)27-21-3-1-2-4-22(21)28(24)20-10-18-5-6-19(11-20)29(18)26-12-15-7-16(13-26)9-17(8-15)14-26/h1-4,15-20H,5-14H2,(H,31,32)
InChIKeyPYJURBZJZDHCNO-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.23
Rot. Bonds3

About 4-[8-(1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid

4-[8-(1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid (PubChem CID 25214194) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 4-[8-(1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name4-[8-(1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
PubChem CID25214194
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name4-[8-(1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2ccccc2n(C2CC3CCC(C2)N3C23CC4CC(CC(C4)C2)C3)c1=O
InChIInChI=1S/C26H31N3O3/c30-24-23(25(31)32)27-21-3-1-2-4-22(21)28(24)20-10-18-5-6-19(11-20)29(18)26-12-15-7-16(13-26)9-17(8-15)14-26/h1-4,15-20H,5-14H2,(H,31,32)
InChIKeyPYJURBZJZDHCNO-UHFFFAOYSA-N
XLogP4.23
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[8-(1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid with MolForge

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Related Compounds

4-[(5S)-8-(1-bicyclo[2.2.1]heptanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 146238879
4-[(2R,4R)-1-(1-adamantyl)-2-ethylpiperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 66827764
[(1S,3R,5S)-3-(3-carboxy-2-oxoquinoxalin-1-yl)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-1-yl]-methylidyneazanium
CID 163481848
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
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
3-diethoxyphosphoryl-1-[8-(3-tricyclo[3.3.1.03,7]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one
CID 123346830
sodium;4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;hydroxide
CID 157395332
3-aminopolanyl-1-[(1R,5S)-8-(6-tricyclo[3.2.1.03,6]octanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;hydrate
CID 149451605
(2Z)-2-[4-[(1R,5S)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid
CID 90264730
(2Z)-2-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid
CID 90264605
4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;methane;hydrochloride
CID 157413456
3-chloro-1-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one;3-chloro-1-[(1R,5S)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;methane
CID 159913870

Frequently Asked Questions

What is the IUPAC name of 4-[8-(1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The IUPAC name of 4-[8-(1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid (CID 25214194) is 4-[8-(1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid.
What is the SMILES notation for 4-[8-(1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The canonical SMILES for 4-[8-(1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid is O=C(O)c1nc2ccccc2n(C2CC3CCC(C2)N3C23CC4CC(CC(C4)C2)C3)c1=O.
What is the InChIKey of 4-[8-(1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The InChIKey is PYJURBZJZDHCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c30-24-23(25(31)32)27-21-3-1-2-4-22(21)28(24)20-10-18-5-6-19(11-20)29(18)26-12-15-7-16(13-26)9-17(8-15)14-26/h1-4,15-20H,5-14H2,(H,31,32).
What are the key properties of 4-[8-(1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
4-[8-(1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid has a molecular weight of 433.55 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-[8-(1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid is sourced from PubChem (CID 25214194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).