4-[1-[(5R)-3,5-diethyl-1-methylcyclohex-2-en-1-yl]piperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid

C25H33N3O3 — CID 154500556

IUPAC4-[1-[(5R)-3,5-diethyl-1-methylcyclohex-2-en-1-yl]piperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESCCC1=CC(C)(N2CCC(n3c(=O)c(C(=O)O)nc4ccccc43)CC2)C[C@H](CC)C1
InChIInChI=1S/C25H33N3O3/c1-4-17-14-18(5-2)16-25(3,15-17)27-12-10-19(11-13-27)28-21-9-7-6-8-20(21)26-22(23(28)29)24(30)31/h6-9,15,18-19H,4-5,10-14,16H2,1-3H3,(H,30,31)/t18-,25?/m1/s1
InChIKeyGEVDMWQEOGCSSX-YDONVPIESA-N
MW423.56 g/mol
LogP4.65
Rot. Bonds5

About 4-[1-[(5R)-3,5-diethyl-1-methylcyclohex-2-en-1-yl]piperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid

4-[1-[(5R)-3,5-diethyl-1-methylcyclohex-2-en-1-yl]piperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid (PubChem CID 154500556) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 4-[1-[(5R)-3,5-diethyl-1-methylcyclohex-2-en-1-yl]piperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name4-[1-[(5R)-3,5-diethyl-1-methylcyclohex-2-en-1-yl]piperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid
PubChem CID154500556
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name4-[1-[(5R)-3,5-diethyl-1-methylcyclohex-2-en-1-yl]piperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESCCC1=CC(C)(N2CCC(n3c(=O)c(C(=O)O)nc4ccccc43)CC2)C[C@H](CC)C1
InChIInChI=1S/C25H33N3O3/c1-4-17-14-18(5-2)16-25(3,15-17)27-12-10-19(11-13-27)28-21-9-7-6-8-20(21)26-22(23(28)29)24(30)31/h6-9,15,18-19H,4-5,10-14,16H2,1-3H3,(H,30,31)/t18-,25?/m1/s1
InChIKeyGEVDMWQEOGCSSX-YDONVPIESA-N
XLogP4.65
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[1-[(5R)-3,5-diethyl-1-methylcyclohex-2-en-1-yl]piperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid with MolForge

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Related Compounds

4-[(2R,4R)-1-(1-adamantyl)-2-ethylpiperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 66827764
4-[8-(1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 25214194
4-[(1R,5R)-5-ethenyl-3,3-dimethylcyclohexyl]-3-oxoquinoxaline-2-carboxylic acid;(Z)-hept-2-en-1-amine
CID 143769590
4-[(5S)-8-(1-bicyclo[2.2.1]heptanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 146238879
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
[(1S,3R,5S)-3-(3-carboxy-2-oxoquinoxalin-1-yl)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-1-yl]-methylidyneazanium
CID 163481848
(4E)-4-(2-aminoethoxyimino)-4-[4-[1-[(1R,5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid
CID 90268227
1-(1-cyclooctylpiperidin-4-yl)-3-methylquinoxalin-2-one
CID 118919117
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
4-(1-cyclooctylpiperidin-4-yl)-N-(2,3-dihydroxypropyl)-3-oxoquinoxaline-2-carboxamide
CID 59451176
4-bromo-5-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-2-methylpyridazin-3-one
CID 133445384
ethyl 4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate
CID 59450913

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5R)-3,5-diethyl-1-methylcyclohex-2-en-1-yl]piperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid?
The IUPAC name of 4-[1-[(5R)-3,5-diethyl-1-methylcyclohex-2-en-1-yl]piperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid (CID 154500556) is 4-[1-[(5R)-3,5-diethyl-1-methylcyclohex-2-en-1-yl]piperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid.
What is the SMILES notation for 4-[1-[(5R)-3,5-diethyl-1-methylcyclohex-2-en-1-yl]piperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid?
The canonical SMILES for 4-[1-[(5R)-3,5-diethyl-1-methylcyclohex-2-en-1-yl]piperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid is CCC1=CC(C)(N2CCC(n3c(=O)c(C(=O)O)nc4ccccc43)CC2)C[C@H](CC)C1.
What is the InChIKey of 4-[1-[(5R)-3,5-diethyl-1-methylcyclohex-2-en-1-yl]piperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid?
The InChIKey is GEVDMWQEOGCSSX-YDONVPIESA-N. The full InChI is InChI=1S/C25H33N3O3/c1-4-17-14-18(5-2)16-25(3,15-17)27-12-10-19(11-13-27)28-21-9-7-6-8-20(21)26-22(23(28)29)24(30)31/h6-9,15,18-19H,4-5,10-14,16H2,1-3H3,(H,30,31)/t18-,25?/m1/s1.
What are the key properties of 4-[1-[(5R)-3,5-diethyl-1-methylcyclohex-2-en-1-yl]piperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid?
4-[1-[(5R)-3,5-diethyl-1-methylcyclohex-2-en-1-yl]piperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid has a molecular weight of 423.56 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5R)-3,5-diethyl-1-methylcyclohex-2-en-1-yl]piperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid is sourced from PubChem (CID 154500556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).