(3S)-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]piperidine-3-carboxylic acid

C18H21N3O5 — CID 119173948

IUPAC(3S)-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]piperidine-3-carboxylic acid
SMILESO=C1CN(C(=O)CCC(=O)N2CCC[C@H](C(=O)O)C2)c2ccccc2N1
InChIInChI=1S/C18H21N3O5/c22-15-11-21(14-6-2-1-5-13(14)19-15)17(24)8-7-16(23)20-9-3-4-12(10-20)18(25)26/h1-2,5-6,12H,3-4,7-11H2,(H,19,22)(H,25,26)/t12-/m0/s1
InChIKeyOPUMNALWLXVPPB-LBPRGKRZSA-N
MW359.38 g/mol
LogP1.08
Rot. Bonds4

About (3S)-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]piperidine-3-carboxylic acid

(3S)-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]piperidine-3-carboxylic acid (PubChem CID 119173948) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is (3S)-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]piperidine-3-carboxylic acid
PubChem CID119173948
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name(3S)-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]piperidine-3-carboxylic acid
SMILESO=C1CN(C(=O)CCC(=O)N2CCC[C@H](C(=O)O)C2)c2ccccc2N1
InChIInChI=1S/C18H21N3O5/c22-15-11-21(14-6-2-1-5-13(14)19-15)17(24)8-7-16(23)20-9-3-4-12(10-20)18(25)26/h1-2,5-6,12H,3-4,7-11H2,(H,19,22)(H,25,26)/t12-/m0/s1
InChIKeyOPUMNALWLXVPPB-LBPRGKRZSA-N
XLogP1.08
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]piperidine-2-carboxylic acid
CID 119176060
4-(3-cyclohexylpropanoyl)-1,3-dihydroquinoxalin-2-one
CID 26860756
cyclooctyl-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]azanium
CID 9265031
N-cycloheptyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
CID 35806320
1-[4-(1-aminoethyl)piperidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione
CID 119519616
1-[4-(3-carboxypiperidin-1-yl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 57094658
1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]butane-1,4-dione
CID 31952076
3-fluoro-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 119258928
N-[2-(cycloheptylamino)ethyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide;hydrochloride
CID 119620738
(3S)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 126450015
4-[2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 45355006
4-[2-[(2R)-2-benzylpyrrolidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 32745687

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]piperidine-3-carboxylic acid (CID 119173948) is (3S)-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]piperidine-3-carboxylic acid is O=C1CN(C(=O)CCC(=O)N2CCC[C@H](C(=O)O)C2)c2ccccc2N1.
What is the InChIKey of (3S)-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]piperidine-3-carboxylic acid?
The InChIKey is OPUMNALWLXVPPB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N3O5/c22-15-11-21(14-6-2-1-5-13(14)19-15)17(24)8-7-16(23)20-9-3-4-12(10-20)18(25)26/h1-2,5-6,12H,3-4,7-11H2,(H,19,22)(H,25,26)/t12-/m0/s1.
What are the key properties of (3S)-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]piperidine-3-carboxylic acid?
(3S)-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]piperidine-3-carboxylic acid has a molecular weight of 359.38 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119173948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).