1-(4-benzyl-3-oxoquinoxalin-2-yl)piperidine-3-carboxylic acid

C21H21N3O3 — CID 53214191

IUPAC1-(4-benzyl-3-oxoquinoxalin-2-yl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2nc3ccccc3n(Cc3ccccc3)c2=O)C1
InChIInChI=1S/C21H21N3O3/c25-20-19(23-12-6-9-16(14-23)21(26)27)22-17-10-4-5-11-18(17)24(20)13-15-7-2-1-3-8-15/h1-5,7-8,10-11,16H,6,9,12-14H2,(H,26,27)
InChIKeyIPUYXXOSXBMDMS-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.75
Rot. Bonds4

About 1-(4-benzyl-3-oxoquinoxalin-2-yl)piperidine-3-carboxylic acid

1-(4-benzyl-3-oxoquinoxalin-2-yl)piperidine-3-carboxylic acid (PubChem CID 53214191) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-(4-benzyl-3-oxoquinoxalin-2-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-benzyl-3-oxoquinoxalin-2-yl)piperidine-3-carboxylic acid
PubChem CID53214191
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name1-(4-benzyl-3-oxoquinoxalin-2-yl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2nc3ccccc3n(Cc3ccccc3)c2=O)C1
InChIInChI=1S/C21H21N3O3/c25-20-19(23-12-6-9-16(14-23)21(26)27)22-17-10-4-5-11-18(17)24(20)13-15-7-2-1-3-8-15/h1-5,7-8,10-11,16H,6,9,12-14H2,(H,26,27)
InChIKeyIPUYXXOSXBMDMS-UHFFFAOYSA-N
XLogP2.75
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 53070178
1-benzyl-3-piperidin-1-ylquinoxalin-2-one
CID 174769757
(3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 30455822
(3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 95068930
1-benzyl-3-[4-(cyclobutanecarbonyl)piperazin-1-yl]quinoxalin-2-one
CID 50837523
1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[3-(diethylamino)propyl]piperidine-3-carboxamide
CID 53070172
(3S)-N-[2-(4-methylphenyl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide
CID 30457841
N-[(4-ethylphenyl)methyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide
CID 53070369
N-butyl-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide
CID 53070361
(3S)-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 95059143
1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-ethylpiperidine-4-carboxamide
CID 53062468
1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 53198927

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-3-oxoquinoxalin-2-yl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(4-benzyl-3-oxoquinoxalin-2-yl)piperidine-3-carboxylic acid (CID 53214191) is 1-(4-benzyl-3-oxoquinoxalin-2-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-benzyl-3-oxoquinoxalin-2-yl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(4-benzyl-3-oxoquinoxalin-2-yl)piperidine-3-carboxylic acid is O=C(O)C1CCCN(c2nc3ccccc3n(Cc3ccccc3)c2=O)C1.
What is the InChIKey of 1-(4-benzyl-3-oxoquinoxalin-2-yl)piperidine-3-carboxylic acid?
The InChIKey is IPUYXXOSXBMDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-20-19(23-12-6-9-16(14-23)21(26)27)22-17-10-4-5-11-18(17)24(20)13-15-7-2-1-3-8-15/h1-5,7-8,10-11,16H,6,9,12-14H2,(H,26,27).
What are the key properties of 1-(4-benzyl-3-oxoquinoxalin-2-yl)piperidine-3-carboxylic acid?
1-(4-benzyl-3-oxoquinoxalin-2-yl)piperidine-3-carboxylic acid has a molecular weight of 363.42 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-3-oxoquinoxalin-2-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 53214191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).