1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl]ethanone

C16H17BrN4O3 — CID 135145607

IUPAC1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)CC1
InChIInChI=1S/C16H17BrN4O3/c1-10(22)20-6-4-12(5-7-20)19-16-13-8-11(17)2-3-14(13)18-9-15(16)21(23)24/h2-3,8-9,12H,4-7H2,1H3,(H,18,19)
InChIKeyDSMCSXDBWRWPAK-UHFFFAOYSA-N
MW393.24 g/mol
LogP3.33
Rot. Bonds3

About 1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl]ethanone

1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl]ethanone (PubChem CID 135145607) has the molecular formula C16H17BrN4O3 and a molecular weight of 393.24 g/mol. Its IUPAC name is 1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl]ethanone
PubChem CID135145607
Molecular FormulaC16H17BrN4O3
Molecular Weight393.24 g/mol
Exact Mass392.05
IUPAC Name1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)CC1
InChIInChI=1S/C16H17BrN4O3/c1-10(22)20-6-4-12(5-7-20)19-16-13-8-11(17)2-3-14(13)18-9-15(16)21(23)24/h2-3,8-9,12H,4-7H2,1H3,(H,18,19)
InChIKeyDSMCSXDBWRWPAK-UHFFFAOYSA-N
XLogP3.33
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl] tert-butyl carbonate
CID 141276989
1-N-(6-bromo-3-nitroquinolin-4-yl)cyclopropane-1,2-diamine
CID 43621528
1-(6-bromo-3-nitroquinolin-4-yl)-N-methylpyrrolidin-3-amine
CID 115300891
2-[(6-bromo-3-nitroquinolin-4-yl)amino]propanoic acid
CID 43621517
N-(1-methylpyrrolidin-3-yl)-3-nitroquinolin-4-amine
CID 103964018
6-bromo-4-N-(1-methylpiperidin-4-yl)quinoline-3,4-diamine
CID 43621313
N-(6-bromo-3-nitroquinolin-4-yl)-3,5-dimethyl-1,2-oxazol-4-amine
CID 59620045
1-[4-(2,4-difluoro-6-nitroanilino)piperidin-1-yl]ethanone
CID 81304503
N-(6-bromo-3-nitroquinolin-4-yl)-N'-propan-2-ylethane-1,2-diamine
CID 62664666
4-[(7-methoxy-3-nitroquinolin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 122059889
4-[(5-bromo-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylic acid
CID 68730858
6-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitroquinolin-4-amine
CID 138958118

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl]ethanone (CID 135145607) is 1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)CC1.
What is the InChIKey of 1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl]ethanone?
The InChIKey is DSMCSXDBWRWPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O3/c1-10(22)20-6-4-12(5-7-20)19-16-13-8-11(17)2-3-14(13)18-9-15(16)21(23)24/h2-3,8-9,12H,4-7H2,1H3,(H,18,19).
What are the key properties of 1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl]ethanone?
1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl]ethanone has a molecular weight of 393.24 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 135145607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).