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

C27H27NO3 — CID 56682429

IUPAC[3-methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]methyl 2-phenylacetate
SMILESCC1(COC(=O)Cc2ccccc2)Cc2ccccc2CN1C(=O)Cc1ccccc1
InChIInChI=1S/C27H27NO3/c1-27(20-31-26(30)17-22-12-6-3-7-13-22)18-23-14-8-9-15-24(23)19-28(27)25(29)16-21-10-4-2-5-11-21/h2-15H,16-20H2,1H3
InChIKeyYPOSMQPBVIXZBM-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.36
Rot. Bonds6

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

[3-methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]methyl 2-phenylacetate (PubChem CID 56682429) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is [3-methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]methyl 2-phenylacetate.

Molecular Properties

Compound Name[3-methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]methyl 2-phenylacetate
PubChem CID56682429
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name[3-methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]methyl 2-phenylacetate
SMILESCC1(COC(=O)Cc2ccccc2)Cc2ccccc2CN1C(=O)Cc1ccccc1
InChIInChI=1S/C27H27NO3/c1-27(20-31-26(30)17-22-12-6-3-7-13-22)18-23-14-8-9-15-24(23)19-28(27)25(29)16-21-10-4-2-5-11-21/h2-15H,16-20H2,1H3
InChIKeyYPOSMQPBVIXZBM-UHFFFAOYSA-N
XLogP4.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]methyl 2-phenylacetate?
The IUPAC name of [3-methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]methyl 2-phenylacetate (CID 56682429) is [3-methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]methyl 2-phenylacetate.
What is the SMILES notation for [3-methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]methyl 2-phenylacetate?
The canonical SMILES for [3-methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]methyl 2-phenylacetate is CC1(COC(=O)Cc2ccccc2)Cc2ccccc2CN1C(=O)Cc1ccccc1.
What is the InChIKey of [3-methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]methyl 2-phenylacetate?
The InChIKey is YPOSMQPBVIXZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c1-27(20-31-26(30)17-22-12-6-3-7-13-22)18-23-14-8-9-15-24(23)19-28(27)25(29)16-21-10-4-2-5-11-21/h2-15H,16-20H2,1H3.
What are the key properties of [3-methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]methyl 2-phenylacetate?
[3-methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]methyl 2-phenylacetate has a molecular weight of 413.52 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]methyl 2-phenylacetate is sourced from PubChem (CID 56682429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).