4-[(2R,4R)-1-(1-adamantyl)-2-ethylpiperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid

C26H33N3O3 — CID 66827764

IUPAC4-[(2R,4R)-1-(1-adamantyl)-2-ethylpiperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESCC[C@@H]1C[C@H](n2c(=O)c(C(=O)O)nc3ccccc32)CCN1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H33N3O3/c1-2-19-12-20(29-22-6-4-3-5-21(22)27-23(24(29)30)25(31)32)7-8-28(19)26-13-16-9-17(14-26)11-18(10-16)15-26/h3-6,16-20H,2,7-15H2,1H3,(H,31,32)/t16?,17?,18?,19-,20-,26?/m1/s1
InChIKeySMFHSJMLZXERKZ-XDAHFPJKSA-N
MW435.57 g/mol
LogP4.48
Rot. Bonds4

About 4-[(2R,4R)-1-(1-adamantyl)-2-ethylpiperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid

4-[(2R,4R)-1-(1-adamantyl)-2-ethylpiperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid (PubChem CID 66827764) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 4-[(2R,4R)-1-(1-adamantyl)-2-ethylpiperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2R,4R)-1-(1-adamantyl)-2-ethylpiperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid
PubChem CID66827764
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name4-[(2R,4R)-1-(1-adamantyl)-2-ethylpiperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESCC[C@@H]1C[C@H](n2c(=O)c(C(=O)O)nc3ccccc32)CCN1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H33N3O3/c1-2-19-12-20(29-22-6-4-3-5-21(22)27-23(24(29)30)25(31)32)7-8-28(19)26-13-16-9-17(14-26)11-18(10-16)15-26/h3-6,16-20H,2,7-15H2,1H3,(H,31,32)/t16?,17?,18?,19-,20-,26?/m1/s1
InChIKeySMFHSJMLZXERKZ-XDAHFPJKSA-N
XLogP4.48
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(2R,4R)-1-(1-adamantyl)-2-ethylpiperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[8-(1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 25214194
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-[1-[(5R)-3,5-diethyl-1-methylcyclohex-2-en-1-yl]piperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 154500556
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
1-[4-[2-ethyl-1-(7-ethyl-3-bicyclo[3.3.1]nonanyl)-6-(hydroxymethyl)piperidin-4-yl]-3-oxoquinoxalin-2-yl]pyrrolidine-2-carboxylic acid
CID 123689015
(2S)-1-[4-[(2R,4R)-1-cyclohexyl-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid
CID 121354025
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
1-[(2R,4R)-1-[(5R)-3-bicyclo[3.3.1]nonanyl]-2-propylpiperidin-4-yl]-3-chloroquinoxalin-2-one
CID 89449823
4-[(1R,5R)-5-ethenyl-3,3-dimethylcyclohexyl]-3-oxoquinoxaline-2-carboxylic acid;(Z)-hept-2-en-1-amine
CID 143769590
[(1S,3R,5S)-3-(3-carboxy-2-oxoquinoxalin-1-yl)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-1-yl]-methylidyneazanium
CID 163481848
4-[(2R,4R)-1-cyclooctyl-2-propylpiperidin-4-yl]-N-diethoxyphosphoryl-3-oxoquinoxaline-2-carboxamide
CID 89449737
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

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4R)-1-(1-adamantyl)-2-ethylpiperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid?
The IUPAC name of 4-[(2R,4R)-1-(1-adamantyl)-2-ethylpiperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid (CID 66827764) is 4-[(2R,4R)-1-(1-adamantyl)-2-ethylpiperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid.
What is the SMILES notation for 4-[(2R,4R)-1-(1-adamantyl)-2-ethylpiperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid?
The canonical SMILES for 4-[(2R,4R)-1-(1-adamantyl)-2-ethylpiperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid is CC[C@@H]1C[C@H](n2c(=O)c(C(=O)O)nc3ccccc32)CCN1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[(2R,4R)-1-(1-adamantyl)-2-ethylpiperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid?
The InChIKey is SMFHSJMLZXERKZ-XDAHFPJKSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-2-19-12-20(29-22-6-4-3-5-21(22)27-23(24(29)30)25(31)32)7-8-28(19)26-13-16-9-17(14-26)11-18(10-16)15-26/h3-6,16-20H,2,7-15H2,1H3,(H,31,32)/t16?,17?,18?,19-,20-,26?/m1/s1.
What are the key properties of 4-[(2R,4R)-1-(1-adamantyl)-2-ethylpiperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid?
4-[(2R,4R)-1-(1-adamantyl)-2-ethylpiperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid has a molecular weight of 435.57 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4R)-1-(1-adamantyl)-2-ethylpiperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid is sourced from PubChem (CID 66827764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).