7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one;hydrobromide

C18H27BrN4O3 — CID 70692496

IUPAC7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one;hydrobromide
SMILESBr.O=C1CN(CCCCCN2CCCCC2)c2ccc([N+](=O)[O-])cc2N1
InChIInChI=1S/C18H26N4O3.BrH/c23-18-14-21(12-6-2-5-11-20-9-3-1-4-10-20)17-8-7-15(22(24)25)13-16(17)19-18;/h7-8,13H,1-6,9-12,14H2,(H,19,23);1H
InChIKeyXXGKPHFULYJKED-UHFFFAOYSA-N
MW427.34 g/mol
LogP3.59
Rot. Bonds7

About 7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one;hydrobromide

7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one;hydrobromide (PubChem CID 70692496) has the molecular formula C18H27BrN4O3 and a molecular weight of 427.34 g/mol. Its IUPAC name is 7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one;hydrobromide.

Molecular Properties

Compound Name7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one;hydrobromide
PubChem CID70692496
Molecular FormulaC18H27BrN4O3
Molecular Weight427.34 g/mol
Exact Mass426.13
IUPAC Name7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one;hydrobromide
SMILESBr.O=C1CN(CCCCCN2CCCCC2)c2ccc([N+](=O)[O-])cc2N1
InChIInChI=1S/C18H26N4O3.BrH/c23-18-14-21(12-6-2-5-11-20-9-3-1-4-10-20)17-8-7-15(22(24)25)13-16(17)19-18;/h7-8,13H,1-6,9-12,14H2,(H,19,23);1H
InChIKeyXXGKPHFULYJKED-UHFFFAOYSA-N
XLogP3.59
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one;hydrobromide with MolForge

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Related Compounds

Dnqx
CID 3899541
6-Nitro-1,2,3,4-tetrahydroquinoxaline-2,3-dione
CID 4038142
6-Azido-7-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 11334126
5,7-Dinitro-1,4-dihydro-quinoxaline-2,3-dione
CID 16760018
1,4-Dimethyl-6-(4-morpholinyl)-7-nitro-1,4-dihydro-2,3-quinoxalinedione
CID 2992790
1-(4-Nitro-3-piperidin-1-ylphenyl)piperazine
CID 2867076
1,4-Dimethyl-6,7-dinitroquinoxaline-2,3-dione
CID 3097087
1-[4-[3-(Cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 2919680
N-[4-(dimethylamino)-2-nitrophenyl]acetamide
CID 4396139
1-{4-[4-Fluoro-2-nitro-5-(piperidin-1-yl)phenyl]piperazin-1-yl}propan-1-one
CID 2877295
1-Piperidineacetanilide, 4'-nitro-
CID 217266
4-(4-Fluorophenyl)-N-(2-nitrophenyl)-1-piperazineacetamide
CID 4160800

Frequently Asked Questions

What is the IUPAC name of 7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one;hydrobromide?
The IUPAC name of 7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one;hydrobromide (CID 70692496) is 7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one;hydrobromide.
What is the SMILES notation for 7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one;hydrobromide?
The canonical SMILES for 7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one;hydrobromide is Br.O=C1CN(CCCCCN2CCCCC2)c2ccc([N+](=O)[O-])cc2N1.
What is the InChIKey of 7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one;hydrobromide?
The InChIKey is XXGKPHFULYJKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3.BrH/c23-18-14-21(12-6-2-5-11-20-9-3-1-4-10-20)17-8-7-15(22(24)25)13-16(17)19-18;/h7-8,13H,1-6,9-12,14H2,(H,19,23);1H.
What are the key properties of 7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one;hydrobromide?
7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one;hydrobromide has a molecular weight of 427.34 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one;hydrobromide is sourced from PubChem (CID 70692496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).