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

C17H20BrN3O4 — CID 54370238

IUPACethyl 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2cc(Br)cc3[nH]c(=O)c(=O)[nH]c23)CC1
InChIInChI=1S/C17H20BrN3O4/c1-2-25-17(24)10-3-5-21(6-4-10)9-11-7-12(18)8-13-14(11)20-16(23)15(22)19-13/h7-8,10H,2-6,9H2,1H3,(H,19,22)(H,20,23)
InChIKeyUSRHOWIGDQKLBN-UHFFFAOYSA-N
MW410.27 g/mol
LogP1.75
Rot. Bonds4

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

ethyl 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-4-carboxylate (PubChem CID 54370238) has the molecular formula C17H20BrN3O4 and a molecular weight of 410.27 g/mol. Its IUPAC name is ethyl 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-4-carboxylate
PubChem CID54370238
Molecular FormulaC17H20BrN3O4
Molecular Weight410.27 g/mol
Exact Mass409.06
IUPAC Nameethyl 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2cc(Br)cc3[nH]c(=O)c(=O)[nH]c23)CC1
InChIInChI=1S/C17H20BrN3O4/c1-2-25-17(24)10-3-5-21(6-4-10)9-11-7-12(18)8-13-14(11)20-16(23)15(22)19-13/h7-8,10H,2-6,9H2,1H3,(H,19,22)(H,20,23)
InChIKeyUSRHOWIGDQKLBN-UHFFFAOYSA-N
XLogP1.75
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 ethyl 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-4-carboxylate (CID 54370238) is ethyl 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2cc(Br)cc3[nH]c(=O)c(=O)[nH]c23)CC1.
What is the InChIKey of ethyl 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-4-carboxylate?
The InChIKey is USRHOWIGDQKLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O4/c1-2-25-17(24)10-3-5-21(6-4-10)9-11-7-12(18)8-13-14(11)20-16(23)15(22)19-13/h7-8,10H,2-6,9H2,1H3,(H,19,22)(H,20,23).
What are the key properties of ethyl 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-4-carboxylate?
ethyl 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-4-carboxylate has a molecular weight of 410.27 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 54370238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).