6-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine

C21H30BrN3O3Si — CID 140746936

IUPAC6-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine
SMILESCC(C)(C)[Si](C)(C)OC1CCC(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)CC1
InChIInChI=1S/C21H30BrN3O3Si/c1-21(2,3)29(4,5)28-16-9-7-15(8-10-16)24-20-17-12-14(22)6-11-18(17)23-13-19(20)25(26)27/h6,11-13,15-16H,7-10H2,1-5H3,(H,23,24)
InChIKeyPKNRULCJOUDPFJ-UHFFFAOYSA-N
MW480.48 g/mol
LogP6.65
Rot. Bonds5

About 6-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine

6-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine (PubChem CID 140746936) has the molecular formula C21H30BrN3O3Si and a molecular weight of 480.48 g/mol. Its IUPAC name is 6-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine
PubChem CID140746936
Molecular FormulaC21H30BrN3O3Si
Molecular Weight480.48 g/mol
Exact Mass479.12
IUPAC Name6-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine
SMILESCC(C)(C)[Si](C)(C)OC1CCC(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)CC1
InChIInChI=1S/C21H30BrN3O3Si/c1-21(2,3)29(4,5)28-16-9-7-15(8-10-16)24-20-17-12-14(22)6-11-18(17)23-13-19(20)25(26)27/h6,11-13,15-16H,7-10H2,1-5H3,(H,23,24)
InChIKeyPKNRULCJOUDPFJ-UHFFFAOYSA-N
XLogP6.65
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.48
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine?
The IUPAC name of 6-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine (CID 140746936) is 6-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine.
What is the SMILES notation for 6-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine?
The canonical SMILES for 6-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine is CC(C)(C)[Si](C)(C)OC1CCC(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)CC1.
What is the InChIKey of 6-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine?
The InChIKey is PKNRULCJOUDPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrN3O3Si/c1-21(2,3)29(4,5)28-16-9-7-15(8-10-16)24-20-17-12-14(22)6-11-18(17)23-13-19(20)25(26)27/h6,11-13,15-16H,7-10H2,1-5H3,(H,23,24).
What are the key properties of 6-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine?
6-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine has a molecular weight of 480.48 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine is sourced from PubChem (CID 140746936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).