[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl] tert-butyl carbonate

C19H23BrN4O5 — CID 141276989

IUPAC[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)ON1CCC(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)CC1
InChIInChI=1S/C19H23BrN4O5/c1-19(2,3)28-18(25)29-23-8-6-13(7-9-23)22-17-14-10-12(20)4-5-15(14)21-11-16(17)24(26)27/h4-5,10-11,13H,6-9H2,1-3H3,(H,21,22)
InChIKeyAYLGEDILRSDRBO-UHFFFAOYSA-N
MW467.32 g/mol
LogP4.65
Rot. Bonds4

About [4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl] tert-butyl carbonate

[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl] tert-butyl carbonate (PubChem CID 141276989) has the molecular formula C19H23BrN4O5 and a molecular weight of 467.32 g/mol. Its IUPAC name is [4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl] tert-butyl carbonate
PubChem CID141276989
Molecular FormulaC19H23BrN4O5
Molecular Weight467.32 g/mol
Exact Mass466.09
IUPAC Name[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)ON1CCC(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)CC1
InChIInChI=1S/C19H23BrN4O5/c1-19(2,3)28-18(25)29-23-8-6-13(7-9-23)22-17-14-10-12(20)4-5-15(14)21-11-16(17)24(26)27/h4-5,10-11,13H,6-9H2,1-3H3,(H,21,22)
InChIKeyAYLGEDILRSDRBO-UHFFFAOYSA-N
XLogP4.65
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl] tert-butyl carbonate?
The IUPAC name of [4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl] tert-butyl carbonate (CID 141276989) is [4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl] tert-butyl carbonate.
What is the SMILES notation for [4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl] tert-butyl carbonate?
The canonical SMILES for [4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl] tert-butyl carbonate is CC(C)(C)OC(=O)ON1CCC(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)CC1.
What is the InChIKey of [4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl] tert-butyl carbonate?
The InChIKey is AYLGEDILRSDRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O5/c1-19(2,3)28-18(25)29-23-8-6-13(7-9-23)22-17-14-10-12(20)4-5-15(14)21-11-16(17)24(26)27/h4-5,10-11,13H,6-9H2,1-3H3,(H,21,22).
What are the key properties of [4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl] tert-butyl carbonate?
[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl] tert-butyl carbonate has a molecular weight of 467.32 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl] tert-butyl carbonate is sourced from PubChem (CID 141276989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).