tert-butyl N-(4-isoquinolin-3-ylphenyl)-N-methylcarbamate

C21H22N2O2 — CID 67301164

IUPACtert-butyl N-(4-isoquinolin-3-ylphenyl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(-c2cc3ccccc3cn2)cc1
InChIInChI=1S/C21H22N2O2/c1-21(2,3)25-20(24)23(4)18-11-9-15(10-12-18)19-13-16-7-5-6-8-17(16)14-22-19/h5-14H,1-4H3
InChIKeySVUGBUKETUZXHL-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.27
Rot. Bonds2

About tert-butyl N-(4-isoquinolin-3-ylphenyl)-N-methylcarbamate

tert-butyl N-(4-isoquinolin-3-ylphenyl)-N-methylcarbamate (PubChem CID 67301164) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl N-(4-isoquinolin-3-ylphenyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(4-isoquinolin-3-ylphenyl)-N-methylcarbamate
PubChem CID67301164
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Nametert-butyl N-(4-isoquinolin-3-ylphenyl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(-c2cc3ccccc3cn2)cc1
InChIInChI=1S/C21H22N2O2/c1-21(2,3)25-20(24)23(4)18-11-9-15(10-12-18)19-13-16-7-5-6-8-17(16)14-22-19/h5-14H,1-4H3
InChIKeySVUGBUKETUZXHL-UHFFFAOYSA-N
XLogP5.27
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-isoquinolin-3-ylphenyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(4-isoquinolin-3-ylphenyl)-N-methylcarbamate (CID 67301164) is tert-butyl N-(4-isoquinolin-3-ylphenyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(4-isoquinolin-3-ylphenyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(4-isoquinolin-3-ylphenyl)-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1ccc(-c2cc3ccccc3cn2)cc1.
What is the InChIKey of tert-butyl N-(4-isoquinolin-3-ylphenyl)-N-methylcarbamate?
The InChIKey is SVUGBUKETUZXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-21(2,3)25-20(24)23(4)18-11-9-15(10-12-18)19-13-16-7-5-6-8-17(16)14-22-19/h5-14H,1-4H3.
What are the key properties of tert-butyl N-(4-isoquinolin-3-ylphenyl)-N-methylcarbamate?
tert-butyl N-(4-isoquinolin-3-ylphenyl)-N-methylcarbamate has a molecular weight of 334.42 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-isoquinolin-3-ylphenyl)-N-methylcarbamate is sourced from PubChem (CID 67301164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).