[4-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexyl] tert-butyl carbonate

C20H24BrN3O5 — CID 141276986

IUPAC[4-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexyl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC1CCC(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)CC1
InChIInChI=1S/C20H24BrN3O5/c1-20(2,3)29-19(25)28-14-7-5-13(6-8-14)23-18-15-10-12(21)4-9-16(15)22-11-17(18)24(26)27/h4,9-11,13-14H,5-8H2,1-3H3,(H,22,23)
InChIKeyGLAYCWBVASQXIF-UHFFFAOYSA-N
MW466.33 g/mol
LogP5.58
Rot. Bonds4

About [4-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexyl] tert-butyl carbonate

[4-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexyl] tert-butyl carbonate (PubChem CID 141276986) has the molecular formula C20H24BrN3O5 and a molecular weight of 466.33 g/mol. Its IUPAC name is [4-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexyl] tert-butyl carbonate.

Molecular Properties

Compound Name[4-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexyl] tert-butyl carbonate
PubChem CID141276986
Molecular FormulaC20H24BrN3O5
Molecular Weight466.33 g/mol
Exact Mass465.09
IUPAC Name[4-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexyl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC1CCC(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)CC1
InChIInChI=1S/C20H24BrN3O5/c1-20(2,3)29-19(25)28-14-7-5-13(6-8-14)23-18-15-10-12(21)4-9-16(15)22-11-17(18)24(26)27/h4,9-11,13-14H,5-8H2,1-3H3,(H,22,23)
InChIKeyGLAYCWBVASQXIF-UHFFFAOYSA-N
XLogP5.58
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.33
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexyl] tert-butyl carbonate with MolForge

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Related Compounds

Tert-butyl 4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylate
CID 117876245
(3S,4S)-tert-butyl 4-((6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino)-3-fluoropiperidine-1-carboxylate
CID 117876247
2-[4-[(6-Bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile
CID 117889339
Butyl 4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylate
CID 117890475
6-Bromo-7-fluoro-N-(4-methyloxan-4-yl)-3-nitroquinolin-4 amine
CID 118498651
6-bromo-N-(3-fluoro-2-methylphenyl)-3-nitroquinolin-4-amine
CID 141319170
Tert-butyl 4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate
CID 141731426
tert-butyl (3R)-3-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate
CID 141731429
6-bromo-N-[(1S)-1-(3-fluorophenyl)ethyl]-3-nitroquinolin-4-amine
CID 155681689
tert-butyl N-[2-[(6-bromo-5-fluoro-3-nitroquinolin-4-yl)amino]-2-methylpropyl]carbamate
CID 169079894
6-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroquinolin-4-amine
CID 175081412
Tert-butyl 3-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate
CID 175156131

Frequently Asked Questions

What is the IUPAC name of [4-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexyl] tert-butyl carbonate?
The IUPAC name of [4-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexyl] tert-butyl carbonate (CID 141276986) is [4-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexyl] tert-butyl carbonate.
What is the SMILES notation for [4-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexyl] tert-butyl carbonate?
The canonical SMILES for [4-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexyl] tert-butyl carbonate is CC(C)(C)OC(=O)OC1CCC(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)CC1.
What is the InChIKey of [4-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexyl] tert-butyl carbonate?
The InChIKey is GLAYCWBVASQXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O5/c1-20(2,3)29-19(25)28-14-7-5-13(6-8-14)23-18-15-10-12(21)4-9-16(15)22-11-17(18)24(26)27/h4,9-11,13-14H,5-8H2,1-3H3,(H,22,23).
What are the key properties of [4-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexyl] tert-butyl carbonate?
[4-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexyl] tert-butyl carbonate has a molecular weight of 466.33 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexyl] tert-butyl carbonate is sourced from PubChem (CID 141276986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).