tert-butyl 4-[(7-benzyl-1-oxoisoquinolin-2-yl)methyl]benzoate

C28H27NO3 — CID 67558558

IUPACtert-butyl 4-[(7-benzyl-1-oxoisoquinolin-2-yl)methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Cn2ccc3ccc(Cc4ccccc4)cc3c2=O)cc1
InChIInChI=1S/C28H27NO3/c1-28(2,3)32-27(31)24-13-9-21(10-14-24)19-29-16-15-23-12-11-22(18-25(23)26(29)30)17-20-7-5-4-6-8-20/h4-16,18H,17,19H2,1-3H3
InChIKeyCLRAWOPXAYXPHF-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.60
Rot. Bonds5

About tert-butyl 4-[(7-benzyl-1-oxoisoquinolin-2-yl)methyl]benzoate

tert-butyl 4-[(7-benzyl-1-oxoisoquinolin-2-yl)methyl]benzoate (PubChem CID 67558558) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is tert-butyl 4-[(7-benzyl-1-oxoisoquinolin-2-yl)methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(7-benzyl-1-oxoisoquinolin-2-yl)methyl]benzoate
PubChem CID67558558
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Nametert-butyl 4-[(7-benzyl-1-oxoisoquinolin-2-yl)methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Cn2ccc3ccc(Cc4ccccc4)cc3c2=O)cc1
InChIInChI=1S/C28H27NO3/c1-28(2,3)32-27(31)24-13-9-21(10-14-24)19-29-16-15-23-12-11-22(18-25(23)26(29)30)17-20-7-5-4-6-8-20/h4-16,18H,17,19H2,1-3H3
InChIKeyCLRAWOPXAYXPHF-UHFFFAOYSA-N
XLogP5.60
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(7-benzyl-1-oxoisoquinolin-2-yl)methyl]benzoate?
The IUPAC name of tert-butyl 4-[(7-benzyl-1-oxoisoquinolin-2-yl)methyl]benzoate (CID 67558558) is tert-butyl 4-[(7-benzyl-1-oxoisoquinolin-2-yl)methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[(7-benzyl-1-oxoisoquinolin-2-yl)methyl]benzoate?
The canonical SMILES for tert-butyl 4-[(7-benzyl-1-oxoisoquinolin-2-yl)methyl]benzoate is CC(C)(C)OC(=O)c1ccc(Cn2ccc3ccc(Cc4ccccc4)cc3c2=O)cc1.
What is the InChIKey of tert-butyl 4-[(7-benzyl-1-oxoisoquinolin-2-yl)methyl]benzoate?
The InChIKey is CLRAWOPXAYXPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3/c1-28(2,3)32-27(31)24-13-9-21(10-14-24)19-29-16-15-23-12-11-22(18-25(23)26(29)30)17-20-7-5-4-6-8-20/h4-16,18H,17,19H2,1-3H3.
What are the key properties of tert-butyl 4-[(7-benzyl-1-oxoisoquinolin-2-yl)methyl]benzoate?
tert-butyl 4-[(7-benzyl-1-oxoisoquinolin-2-yl)methyl]benzoate has a molecular weight of 425.53 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(7-benzyl-1-oxoisoquinolin-2-yl)methyl]benzoate is sourced from PubChem (CID 67558558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).