propan-2-yl 2-(isoquinolin-1-ylmethyl)-3-oxo-3-phenylpropanoate

C22H21NO3 — CID 11727734

IUPACpropan-2-yl 2-(isoquinolin-1-ylmethyl)-3-oxo-3-phenylpropanoate
SMILESCC(C)OC(=O)C(Cc1nccc2ccccc12)C(=O)c1ccccc1
InChIInChI=1S/C22H21NO3/c1-15(2)26-22(25)19(21(24)17-9-4-3-5-10-17)14-20-18-11-7-6-8-16(18)12-13-23-20/h3-13,15,19H,14H2,1-2H3
InChIKeyARGZYCVMFKXGIT-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.23
Rot. Bonds6

About propan-2-yl 2-(isoquinolin-1-ylmethyl)-3-oxo-3-phenylpropanoate

propan-2-yl 2-(isoquinolin-1-ylmethyl)-3-oxo-3-phenylpropanoate (PubChem CID 11727734) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is propan-2-yl 2-(isoquinolin-1-ylmethyl)-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(isoquinolin-1-ylmethyl)-3-oxo-3-phenylpropanoate
PubChem CID11727734
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Namepropan-2-yl 2-(isoquinolin-1-ylmethyl)-3-oxo-3-phenylpropanoate
SMILESCC(C)OC(=O)C(Cc1nccc2ccccc12)C(=O)c1ccccc1
InChIInChI=1S/C22H21NO3/c1-15(2)26-22(25)19(21(24)17-9-4-3-5-10-17)14-20-18-11-7-6-8-16(18)12-13-23-20/h3-13,15,19H,14H2,1-2H3
InChIKeyARGZYCVMFKXGIT-UHFFFAOYSA-N
XLogP4.23
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(isoquinolin-1-ylmethyl)-3-oxo-3-phenylpropanoate?
The IUPAC name of propan-2-yl 2-(isoquinolin-1-ylmethyl)-3-oxo-3-phenylpropanoate (CID 11727734) is propan-2-yl 2-(isoquinolin-1-ylmethyl)-3-oxo-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl 2-(isoquinolin-1-ylmethyl)-3-oxo-3-phenylpropanoate?
The canonical SMILES for propan-2-yl 2-(isoquinolin-1-ylmethyl)-3-oxo-3-phenylpropanoate is CC(C)OC(=O)C(Cc1nccc2ccccc12)C(=O)c1ccccc1.
What is the InChIKey of propan-2-yl 2-(isoquinolin-1-ylmethyl)-3-oxo-3-phenylpropanoate?
The InChIKey is ARGZYCVMFKXGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-15(2)26-22(25)19(21(24)17-9-4-3-5-10-17)14-20-18-11-7-6-8-16(18)12-13-23-20/h3-13,15,19H,14H2,1-2H3.
What are the key properties of propan-2-yl 2-(isoquinolin-1-ylmethyl)-3-oxo-3-phenylpropanoate?
propan-2-yl 2-(isoquinolin-1-ylmethyl)-3-oxo-3-phenylpropanoate has a molecular weight of 347.41 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(isoquinolin-1-ylmethyl)-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 11727734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).