tert-butyl N-[2-[4-(8-bromoisoquinolin-6-yl)phenyl]ethyl]carbamate

C22H23BrN2O2 — CID 67402661

IUPACtert-butyl N-[2-[4-(8-bromoisoquinolin-6-yl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(-c2cc(Br)c3cnccc3c2)cc1
InChIInChI=1S/C22H23BrN2O2/c1-22(2,3)27-21(26)25-11-8-15-4-6-16(7-5-15)18-12-17-9-10-24-14-19(17)20(23)13-18/h4-7,9-10,12-14H,8,11H2,1-3H3,(H,25,26)
InChIKeyAVALXBHNMFKHAP-UHFFFAOYSA-N
MW427.34 g/mol
LogP5.73
Rot. Bonds4

About tert-butyl N-[2-[4-(8-bromoisoquinolin-6-yl)phenyl]ethyl]carbamate

tert-butyl N-[2-[4-(8-bromoisoquinolin-6-yl)phenyl]ethyl]carbamate (PubChem CID 67402661) has the molecular formula C22H23BrN2O2 and a molecular weight of 427.34 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(8-bromoisoquinolin-6-yl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(8-bromoisoquinolin-6-yl)phenyl]ethyl]carbamate
PubChem CID67402661
Molecular FormulaC22H23BrN2O2
Molecular Weight427.34 g/mol
Exact Mass426.09
IUPAC Nametert-butyl N-[2-[4-(8-bromoisoquinolin-6-yl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(-c2cc(Br)c3cnccc3c2)cc1
InChIInChI=1S/C22H23BrN2O2/c1-22(2,3)27-21(26)25-11-8-15-4-6-16(7-5-15)18-12-17-9-10-24-14-19(17)20(23)13-18/h4-7,9-10,12-14H,8,11H2,1-3H3,(H,25,26)
InChIKeyAVALXBHNMFKHAP-UHFFFAOYSA-N
XLogP5.73
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.34
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(8-bromoisoquinolin-6-yl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(8-bromoisoquinolin-6-yl)phenyl]ethyl]carbamate (CID 67402661) is tert-butyl N-[2-[4-(8-bromoisoquinolin-6-yl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(8-bromoisoquinolin-6-yl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(8-bromoisoquinolin-6-yl)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccc(-c2cc(Br)c3cnccc3c2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-(8-bromoisoquinolin-6-yl)phenyl]ethyl]carbamate?
The InChIKey is AVALXBHNMFKHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O2/c1-22(2,3)27-21(26)25-11-8-15-4-6-16(7-5-15)18-12-17-9-10-24-14-19(17)20(23)13-18/h4-7,9-10,12-14H,8,11H2,1-3H3,(H,25,26).
What are the key properties of tert-butyl N-[2-[4-(8-bromoisoquinolin-6-yl)phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-(8-bromoisoquinolin-6-yl)phenyl]ethyl]carbamate has a molecular weight of 427.34 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(8-bromoisoquinolin-6-yl)phenyl]ethyl]carbamate is sourced from PubChem (CID 67402661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).