tert-butyl N-[[4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]carbamate

C22H23BrN4O4 — CID 171398101

IUPACtert-butyl N-[[4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(CNc2c([N+](=O)[O-])cnc3ccc(Br)cc23)cc1
InChIInChI=1S/C22H23BrN4O4/c1-22(2,3)31-21(28)26-12-15-6-4-14(5-7-15)11-25-20-17-10-16(23)8-9-18(17)24-13-19(20)27(29)30/h4-10,13H,11-12H2,1-3H3,(H,24,25)(H,26,28)
InChIKeyQDBXOFFFDTYNLH-UHFFFAOYSA-N
MW487.35 g/mol
LogP5.54
Rot. Bonds6

About tert-butyl N-[[4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]carbamate (PubChem CID 171398101) has the molecular formula C22H23BrN4O4 and a molecular weight of 487.35 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]carbamate
PubChem CID171398101
Molecular FormulaC22H23BrN4O4
Molecular Weight487.35 g/mol
Exact Mass486.09
IUPAC Nametert-butyl N-[[4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(CNc2c([N+](=O)[O-])cnc3ccc(Br)cc23)cc1
InChIInChI=1S/C22H23BrN4O4/c1-22(2,3)31-21(28)26-12-15-6-4-14(5-7-15)11-25-20-17-10-16(23)8-9-18(17)24-13-19(20)27(29)30/h4-10,13H,11-12H2,1-3H3,(H,24,25)(H,26,28)
InChIKeyQDBXOFFFDTYNLH-UHFFFAOYSA-N
XLogP5.54
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.35
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 tert-butyl N-[[4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]carbamate (CID 171398101) is tert-butyl N-[[4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(CNc2c([N+](=O)[O-])cnc3ccc(Br)cc23)cc1.
What is the InChIKey of tert-butyl N-[[4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]carbamate?
The InChIKey is QDBXOFFFDTYNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O4/c1-22(2,3)31-21(28)26-12-15-6-4-14(5-7-15)11-25-20-17-10-16(23)8-9-18(17)24-13-19(20)27(29)30/h4-10,13H,11-12H2,1-3H3,(H,24,25)(H,26,28).
What are the key properties of tert-butyl N-[[4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]carbamate has a molecular weight of 487.35 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(6-bromo-3-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 171398101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).