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

C15H16BrN3O4 — CID 18706388

IUPAC1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2cc(Br)cc3[nH]c(=O)c(=O)[nH]c23)CC1
InChIInChI=1S/C15H16BrN3O4/c16-10-5-9(7-19-3-1-8(2-4-19)15(22)23)12-11(6-10)17-13(20)14(21)18-12/h5-6,8H,1-4,7H2,(H,17,20)(H,18,21)(H,22,23)
InChIKeyKSALZGBIPLGHSV-UHFFFAOYSA-N
MW382.21 g/mol
LogP1.28
Rot. Bonds3

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

1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 18706388) has the molecular formula C15H16BrN3O4 and a molecular weight of 382.21 g/mol. Its IUPAC name is 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-4-carboxylic acid
PubChem CID18706388
Molecular FormulaC15H16BrN3O4
Molecular Weight382.21 g/mol
Exact Mass381.03
IUPAC Name1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2cc(Br)cc3[nH]c(=O)c(=O)[nH]c23)CC1
InChIInChI=1S/C15H16BrN3O4/c16-10-5-9(7-19-3-1-8(2-4-19)15(22)23)12-11(6-10)17-13(20)14(21)18-12/h5-6,8H,1-4,7H2,(H,17,20)(H,18,21)(H,22,23)
InChIKeyKSALZGBIPLGHSV-UHFFFAOYSA-N
XLogP1.28
TPSA106.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-4-carboxylic acid (CID 18706388) is 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(Cc2cc(Br)cc3[nH]c(=O)c(=O)[nH]c23)CC1.
What is the InChIKey of 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is KSALZGBIPLGHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O4/c16-10-5-9(7-19-3-1-8(2-4-19)15(22)23)12-11(6-10)17-13(20)14(21)18-12/h5-6,8H,1-4,7H2,(H,17,20)(H,18,21)(H,22,23).
What are the key properties of 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-4-carboxylic acid?
1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 382.21 g/mol, XLogP of 1.28, 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-4-carboxylic acid is sourced from PubChem (CID 18706388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).