tert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate

C21H21BrN2O2 — CID 67402228

IUPACtert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2cc(Br)c3cnccc3c2)cc1
InChIInChI=1S/C21H21BrN2O2/c1-21(2,3)26-20(25)24-12-14-4-6-15(7-5-14)17-10-16-8-9-23-13-18(16)19(22)11-17/h4-11,13H,12H2,1-3H3,(H,24,25)
InChIKeyAZIQHSILNLTWAA-UHFFFAOYSA-N
MW413.32 g/mol
LogP5.69
Rot. Bonds3

About tert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate

tert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate (PubChem CID 67402228) has the molecular formula C21H21BrN2O2 and a molecular weight of 413.32 g/mol. Its IUPAC name is tert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate
PubChem CID67402228
Molecular FormulaC21H21BrN2O2
Molecular Weight413.32 g/mol
Exact Mass412.08
IUPAC Nametert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2cc(Br)c3cnccc3c2)cc1
InChIInChI=1S/C21H21BrN2O2/c1-21(2,3)26-20(25)24-12-14-4-6-15(7-5-14)17-10-16-8-9-23-13-18(16)19(22)11-17/h4-11,13H,12H2,1-3H3,(H,24,25)
InChIKeyAZIQHSILNLTWAA-UHFFFAOYSA-N
XLogP5.69
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.32
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
CID 86071310
tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate
CID 134274886
tert-butyl N-[[4-[5-(methylamino)-1H-pyrrol-3-yl]phenyl]methyl]carbamate
CID 141329791
tert-butyl N-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate
CID 68791589
methanidyl-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]azanium
CID 87107169
methyl 4-[7-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]benzoate
CID 163363997
tert-butyl N-[[4-(7-oxo-8H-1,8-naphthyridin-4-yl)phenyl]methyl]carbamate
CID 164563752
tert-butyl N-[[4-[4-(3-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate
CID 68726957
methyl 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenoxy]acetate
CID 91382246
tert-butyl N-[4-[(4-bromoisoquinolin-6-yl)methylamino]butyl]carbamate
CID 122457865
tert-butyl N-[2-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]sulfanylethyl]carbamate
CID 84557359

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate (CID 67402228) is tert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2cc(Br)c3cnccc3c2)cc1.
What is the InChIKey of tert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate?
The InChIKey is AZIQHSILNLTWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O2/c1-21(2,3)26-20(25)24-12-14-4-6-15(7-5-14)17-10-16-8-9-23-13-18(16)19(22)11-17/h4-11,13H,12H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate?
tert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate has a molecular weight of 413.32 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 67402228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).