[isoquinolin-1-yl(phenyl)methyl] 4-tert-butylbenzoate

C27H25NO2 — CID 4278334

IUPAC[isoquinolin-1-yl(phenyl)methyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OC(c2ccccc2)c2nccc3ccccc23)cc1
InChIInChI=1S/C27H25NO2/c1-27(2,3)22-15-13-21(14-16-22)26(29)30-25(20-10-5-4-6-11-20)24-23-12-8-7-9-19(23)17-18-28-24/h4-18,25H,1-3H3
InChIKeyAKDQUJROZYPMEU-UHFFFAOYSA-N
MW395.50 g/mol
LogP6.48
Rot. Bonds4

About [isoquinolin-1-yl(phenyl)methyl] 4-tert-butylbenzoate

[isoquinolin-1-yl(phenyl)methyl] 4-tert-butylbenzoate (PubChem CID 4278334) has the molecular formula C27H25NO2 and a molecular weight of 395.50 g/mol. Its IUPAC name is [isoquinolin-1-yl(phenyl)methyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[isoquinolin-1-yl(phenyl)methyl] 4-tert-butylbenzoate
PubChem CID4278334
Molecular FormulaC27H25NO2
Molecular Weight395.50 g/mol
Exact Mass395.19
IUPAC Name[isoquinolin-1-yl(phenyl)methyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OC(c2ccccc2)c2nccc3ccccc23)cc1
InChIInChI=1S/C27H25NO2/c1-27(2,3)22-15-13-21(14-16-22)26(29)30-25(20-10-5-4-6-11-20)24-23-12-8-7-9-19(23)17-18-28-24/h4-18,25H,1-3H3
InChIKeyAKDQUJROZYPMEU-UHFFFAOYSA-N
XLogP6.48
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [isoquinolin-1-yl(phenyl)methyl] 4-tert-butylbenzoate?
The IUPAC name of [isoquinolin-1-yl(phenyl)methyl] 4-tert-butylbenzoate (CID 4278334) is [isoquinolin-1-yl(phenyl)methyl] 4-tert-butylbenzoate.
What is the SMILES notation for [isoquinolin-1-yl(phenyl)methyl] 4-tert-butylbenzoate?
The canonical SMILES for [isoquinolin-1-yl(phenyl)methyl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OC(c2ccccc2)c2nccc3ccccc23)cc1.
What is the InChIKey of [isoquinolin-1-yl(phenyl)methyl] 4-tert-butylbenzoate?
The InChIKey is AKDQUJROZYPMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO2/c1-27(2,3)22-15-13-21(14-16-22)26(29)30-25(20-10-5-4-6-11-20)24-23-12-8-7-9-19(23)17-18-28-24/h4-18,25H,1-3H3.
What are the key properties of [isoquinolin-1-yl(phenyl)methyl] 4-tert-butylbenzoate?
[isoquinolin-1-yl(phenyl)methyl] 4-tert-butylbenzoate has a molecular weight of 395.50 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [isoquinolin-1-yl(phenyl)methyl] 4-tert-butylbenzoate is sourced from PubChem (CID 4278334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).