(4-tert-butylphenyl)methyl N-isoquinolin-5-ylcarbamate

C21H22N2O2 — CID 11314719

IUPAC(4-tert-butylphenyl)methyl N-isoquinolin-5-ylcarbamate
SMILESCC(C)(C)c1ccc(COC(=O)Nc2cccc3cnccc23)cc1
InChIInChI=1S/C21H22N2O2/c1-21(2,3)17-9-7-15(8-10-17)14-25-20(24)23-19-6-4-5-16-13-22-12-11-18(16)19/h4-13H,14H2,1-3H3,(H,23,24)
InChIKeyRICVVBNMZMLYBT-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.28
Rot. Bonds3

About (4-tert-butylphenyl)methyl N-isoquinolin-5-ylcarbamate

(4-tert-butylphenyl)methyl N-isoquinolin-5-ylcarbamate (PubChem CID 11314719) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl N-isoquinolin-5-ylcarbamate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl N-isoquinolin-5-ylcarbamate
PubChem CID11314719
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name(4-tert-butylphenyl)methyl N-isoquinolin-5-ylcarbamate
SMILESCC(C)(C)c1ccc(COC(=O)Nc2cccc3cnccc23)cc1
InChIInChI=1S/C21H22N2O2/c1-21(2,3)17-9-7-15(8-10-17)14-25-20(24)23-19-6-4-5-16-13-22-12-11-18(16)19/h4-13H,14H2,1-3H3,(H,23,24)
InChIKeyRICVVBNMZMLYBT-UHFFFAOYSA-N
XLogP5.28
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl N-isoquinolin-5-ylcarbamate?
The IUPAC name of (4-tert-butylphenyl)methyl N-isoquinolin-5-ylcarbamate (CID 11314719) is (4-tert-butylphenyl)methyl N-isoquinolin-5-ylcarbamate.
What is the SMILES notation for (4-tert-butylphenyl)methyl N-isoquinolin-5-ylcarbamate?
The canonical SMILES for (4-tert-butylphenyl)methyl N-isoquinolin-5-ylcarbamate is CC(C)(C)c1ccc(COC(=O)Nc2cccc3cnccc23)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl N-isoquinolin-5-ylcarbamate?
The InChIKey is RICVVBNMZMLYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-21(2,3)17-9-7-15(8-10-17)14-25-20(24)23-19-6-4-5-16-13-22-12-11-18(16)19/h4-13H,14H2,1-3H3,(H,23,24).
What are the key properties of (4-tert-butylphenyl)methyl N-isoquinolin-5-ylcarbamate?
(4-tert-butylphenyl)methyl N-isoquinolin-5-ylcarbamate has a molecular weight of 334.42 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl N-isoquinolin-5-ylcarbamate is sourced from PubChem (CID 11314719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).