[6-bromo-2-(2-methylpropyl)-4-phenylquinolin-3-yl]methylcarbamic acid

C21H21BrN2O2 — CID 68832398

IUPAC[6-bromo-2-(2-methylpropyl)-4-phenylquinolin-3-yl]methylcarbamic acid
SMILESCC(C)Cc1nc2ccc(Br)cc2c(-c2ccccc2)c1CNC(=O)O
InChIInChI=1S/C21H21BrN2O2/c1-13(2)10-19-17(12-23-21(25)26)20(14-6-4-3-5-7-14)16-11-15(22)8-9-18(16)24-19/h3-9,11,13,23H,10,12H2,1-2H3,(H,25,26)
InChIKeyQAYQDXSELWXEKE-UHFFFAOYSA-N
MW413.32 g/mol
LogP5.63
Rot. Bonds5

About [6-bromo-2-(2-methylpropyl)-4-phenylquinolin-3-yl]methylcarbamic acid

[6-bromo-2-(2-methylpropyl)-4-phenylquinolin-3-yl]methylcarbamic acid (PubChem CID 68832398) has the molecular formula C21H21BrN2O2 and a molecular weight of 413.32 g/mol. Its IUPAC name is [6-bromo-2-(2-methylpropyl)-4-phenylquinolin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[6-bromo-2-(2-methylpropyl)-4-phenylquinolin-3-yl]methylcarbamic acid
PubChem CID68832398
Molecular FormulaC21H21BrN2O2
Molecular Weight413.32 g/mol
Exact Mass412.08
IUPAC Name[6-bromo-2-(2-methylpropyl)-4-phenylquinolin-3-yl]methylcarbamic acid
SMILESCC(C)Cc1nc2ccc(Br)cc2c(-c2ccccc2)c1CNC(=O)O
InChIInChI=1S/C21H21BrN2O2/c1-13(2)10-19-17(12-23-21(25)26)20(14-6-4-3-5-7-14)16-11-15(22)8-9-18(16)24-19/h3-9,11,13,23H,10,12H2,1-2H3,(H,25,26)
InChIKeyQAYQDXSELWXEKE-UHFFFAOYSA-N
XLogP5.63
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.32
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [6-bromo-2-(2-methylpropyl)-4-phenylquinolin-3-yl]methylcarbamic acid?
The IUPAC name of [6-bromo-2-(2-methylpropyl)-4-phenylquinolin-3-yl]methylcarbamic acid (CID 68832398) is [6-bromo-2-(2-methylpropyl)-4-phenylquinolin-3-yl]methylcarbamic acid.
What is the SMILES notation for [6-bromo-2-(2-methylpropyl)-4-phenylquinolin-3-yl]methylcarbamic acid?
The canonical SMILES for [6-bromo-2-(2-methylpropyl)-4-phenylquinolin-3-yl]methylcarbamic acid is CC(C)Cc1nc2ccc(Br)cc2c(-c2ccccc2)c1CNC(=O)O.
What is the InChIKey of [6-bromo-2-(2-methylpropyl)-4-phenylquinolin-3-yl]methylcarbamic acid?
The InChIKey is QAYQDXSELWXEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O2/c1-13(2)10-19-17(12-23-21(25)26)20(14-6-4-3-5-7-14)16-11-15(22)8-9-18(16)24-19/h3-9,11,13,23H,10,12H2,1-2H3,(H,25,26).
What are the key properties of [6-bromo-2-(2-methylpropyl)-4-phenylquinolin-3-yl]methylcarbamic acid?
[6-bromo-2-(2-methylpropyl)-4-phenylquinolin-3-yl]methylcarbamic acid has a molecular weight of 413.32 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-2-(2-methylpropyl)-4-phenylquinolin-3-yl]methylcarbamic acid is sourced from PubChem (CID 68832398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).