1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-2-carboxylic acid;hydrochloride

C15H17BrClN3O4 — CID 70271839

IUPAC1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCCN1Cc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C15H16BrN3O4.ClH/c16-9-5-8(7-19-4-2-1-3-11(19)15(22)23)12-10(6-9)17-13(20)14(21)18-12;/h5-6,11H,1-4,7H2,(H,17,20)(H,18,21)(H,22,23);1H
InChIKeyUDCJBLYMLGWDAB-UHFFFAOYSA-N
MW418.68 g/mol
LogP1.84
Rot. Bonds3

About 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-2-carboxylic acid;hydrochloride

1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-2-carboxylic acid;hydrochloride (PubChem CID 70271839) has the molecular formula C15H17BrClN3O4 and a molecular weight of 418.68 g/mol. Its IUPAC name is 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-2-carboxylic acid;hydrochloride
PubChem CID70271839
Molecular FormulaC15H17BrClN3O4
Molecular Weight418.68 g/mol
Exact Mass417.01
IUPAC Name1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCCN1Cc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C15H16BrN3O4.ClH/c16-9-5-8(7-19-4-2-1-3-11(19)15(22)23)12-10(6-9)17-13(20)14(21)18-12;/h5-6,11H,1-4,7H2,(H,17,20)(H,18,21)(H,22,23);1H
InChIKeyUDCJBLYMLGWDAB-UHFFFAOYSA-N
XLogP1.84
TPSA106.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.68
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-2-carboxylic acid;hydrochloride with MolForge

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Related Compounds

1-[(2-amino-3,5-dibromophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122036635
1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 4021400
(2R)-1-[(2-bromophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 170899024
1-[(2-methoxy-4,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3567372
(2R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119914292
1-[(2,5-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3500116
1-[(2-chloro-4-methylphenyl)methyl]azepane-2-carboxylic acid
CID 106865263
(2R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 119914283
1-[(2,4-dimethylphenyl)methyl]azepane-2-carboxylic acid
CID 65069954
1-[(2,5-difluorophenyl)methyl]azepane-2-carboxylic acid
CID 64563952
1-[(5-bromothiophen-3-yl)methyl]azepane-2-carboxylic acid
CID 64563360
1-[(3,5-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 105404580

Frequently Asked Questions

What is the IUPAC name of 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-2-carboxylic acid;hydrochloride (CID 70271839) is 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCCCN1Cc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12.
What is the InChIKey of 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-2-carboxylic acid;hydrochloride?
The InChIKey is UDCJBLYMLGWDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O4.ClH/c16-9-5-8(7-19-4-2-1-3-11(19)15(22)23)12-10(6-9)17-13(20)14(21)18-12;/h5-6,11H,1-4,7H2,(H,17,20)(H,18,21)(H,22,23);1H.
What are the key properties of 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-2-carboxylic acid;hydrochloride?
1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-2-carboxylic acid;hydrochloride has a molecular weight of 418.68 g/mol, XLogP of 1.84, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 70271839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).