2-[3-methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]ethyl 2-phenylacetate

C28H29NO3 — CID 54753099

IUPAC2-[3-methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]ethyl 2-phenylacetate
SMILESCC1(CCOC(=O)Cc2ccccc2)Cc2ccccc2CN1C(=O)Cc1ccccc1
InChIInChI=1S/C28H29NO3/c1-28(16-17-32-27(31)19-23-12-6-3-7-13-23)20-24-14-8-9-15-25(24)21-29(28)26(30)18-22-10-4-2-5-11-22/h2-15H,16-21H2,1H3
InChIKeyMEWSXKSTHFMAJX-UHFFFAOYSA-N
MW427.54 g/mol
LogP4.75
Rot. Bonds7

About 2-[3-methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]ethyl 2-phenylacetate

2-[3-methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]ethyl 2-phenylacetate (PubChem CID 54753099) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is 2-[3-methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]ethyl 2-phenylacetate.

Molecular Properties

Compound Name2-[3-methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]ethyl 2-phenylacetate
PubChem CID54753099
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name2-[3-methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]ethyl 2-phenylacetate
SMILESCC1(CCOC(=O)Cc2ccccc2)Cc2ccccc2CN1C(=O)Cc1ccccc1
InChIInChI=1S/C28H29NO3/c1-28(16-17-32-27(31)19-23-12-6-3-7-13-23)20-24-14-8-9-15-25(24)21-29(28)26(30)18-22-10-4-2-5-11-22/h2-15H,16-21H2,1H3
InChIKeyMEWSXKSTHFMAJX-UHFFFAOYSA-N
XLogP4.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]ethyl 2-phenylacetate?
The IUPAC name of 2-[3-methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]ethyl 2-phenylacetate (CID 54753099) is 2-[3-methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]ethyl 2-phenylacetate.
What is the SMILES notation for 2-[3-methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]ethyl 2-phenylacetate?
The canonical SMILES for 2-[3-methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]ethyl 2-phenylacetate is CC1(CCOC(=O)Cc2ccccc2)Cc2ccccc2CN1C(=O)Cc1ccccc1.
What is the InChIKey of 2-[3-methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]ethyl 2-phenylacetate?
The InChIKey is MEWSXKSTHFMAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3/c1-28(16-17-32-27(31)19-23-12-6-3-7-13-23)20-24-14-8-9-15-25(24)21-29(28)26(30)18-22-10-4-2-5-11-22/h2-15H,16-21H2,1H3.
What are the key properties of 2-[3-methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]ethyl 2-phenylacetate?
2-[3-methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]ethyl 2-phenylacetate has a molecular weight of 427.54 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]ethyl 2-phenylacetate is sourced from PubChem (CID 54753099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).