(2S)-1-[4-[(2R,4R)-1-cyclohexyl-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid

C26H36N4O3 — CID 121354025

IUPAC(2S)-1-[4-[(2R,4R)-1-cyclohexyl-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid
SMILESCCC[C@@H]1C[C@H](n2c(=O)c(N3CC[C@H]3C(=O)O)nc3ccccc32)CCN1C1CCCCC1
InChIInChI=1S/C26H36N4O3/c1-2-8-19-17-20(13-15-28(19)18-9-4-3-5-10-18)30-22-12-7-6-11-21(22)27-24(25(30)31)29-16-14-23(29)26(32)33/h6-7,11-12,18-20,23H,2-5,8-10,13-17H2,1H3,(H,32,33)/t19-,20-,23+/m1/s1
InChIKeySSHZVXDVKOQFLL-VIZSFHNOSA-N
MW452.60 g/mol
LogP4.20
Rot. Bonds6

About (2S)-1-[4-[(2R,4R)-1-cyclohexyl-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid

(2S)-1-[4-[(2R,4R)-1-cyclohexyl-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid (PubChem CID 121354025) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is (2S)-1-[4-[(2R,4R)-1-cyclohexyl-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-[(2R,4R)-1-cyclohexyl-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid
PubChem CID121354025
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Name(2S)-1-[4-[(2R,4R)-1-cyclohexyl-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid
SMILESCCC[C@@H]1C[C@H](n2c(=O)c(N3CC[C@H]3C(=O)O)nc3ccccc32)CCN1C1CCCCC1
InChIInChI=1S/C26H36N4O3/c1-2-8-19-17-20(13-15-28(19)18-9-4-3-5-10-18)30-22-12-7-6-11-21(22)27-24(25(30)31)29-16-14-23(29)26(32)33/h6-7,11-12,18-20,23H,2-5,8-10,13-17H2,1H3,(H,32,33)/t19-,20-,23+/m1/s1
InChIKeySSHZVXDVKOQFLL-VIZSFHNOSA-N
XLogP4.20
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[4-[(2R,4R)-1-cyclohexyl-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[(2R,4R)-1-cyclooctyl-2-propylpiperidin-4-yl]-N-diethoxyphosphoryl-3-oxoquinoxaline-2-carboxamide
CID 89449737
(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
1-[(2R,4R)-1-[(5R)-3-bicyclo[3.3.1]nonanyl]-2-propylpiperidin-4-yl]-3-chloroquinoxalin-2-one
CID 89449823
(2S)-1-[4-[(1R,3S,5R,6S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid
CID 152923093
(2R)-1-(4-ethyl-3-oxoquinoxalin-2-yl)pyrrolidine-2-carboxylic acid
CID 92735175
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
1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidine-3-carboxylic acid
CID 59451028
(2S)-1-[4-[(1R,2R,5S,7S)-2-methyl-9-[(1S,3S,5R,7S)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid
CID 149426355
(4E)-4-ethoxyimino-4-[4-[(2R,4R)-1-[(1R,3S)-3-[(2R)-2-methylbutyl]cyclohexyl]-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid
CID 90268348
1-[4-[(1S,3S)-3-(cyclooctylamino)cycloheptyl]-3-oxoquinoxalin-2-yl]-4-(dimethylamino)piperidine-4-carboxylic acid
CID 118087807
4-[(2R,4R)-1-(1-adamantyl)-2-ethylpiperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 66827764
1-(1-cyclooctylpiperidin-4-yl)-3-(4-hydroxypiperidin-1-yl)quinoxalin-2-one
CID 59451085

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(2R,4R)-1-cyclohexyl-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-[(2R,4R)-1-cyclohexyl-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid (CID 121354025) is (2S)-1-[4-[(2R,4R)-1-cyclohexyl-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-[(2R,4R)-1-cyclohexyl-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-[(2R,4R)-1-cyclohexyl-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid is CCC[C@@H]1C[C@H](n2c(=O)c(N3CC[C@H]3C(=O)O)nc3ccccc32)CCN1C1CCCCC1.
What is the InChIKey of (2S)-1-[4-[(2R,4R)-1-cyclohexyl-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid?
The InChIKey is SSHZVXDVKOQFLL-VIZSFHNOSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-2-8-19-17-20(13-15-28(19)18-9-4-3-5-10-18)30-22-12-7-6-11-21(22)27-24(25(30)31)29-16-14-23(29)26(32)33/h6-7,11-12,18-20,23H,2-5,8-10,13-17H2,1H3,(H,32,33)/t19-,20-,23+/m1/s1.
What are the key properties of (2S)-1-[4-[(2R,4R)-1-cyclohexyl-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid?
(2S)-1-[4-[(2R,4R)-1-cyclohexyl-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid has a molecular weight of 452.60 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(2R,4R)-1-cyclohexyl-2-propylpiperidin-4-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid is sourced from PubChem (CID 121354025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).