[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(morpholin-4-ylmethyl)benzoate

C23H26N2O4 — CID 7769284

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(morpholin-4-ylmethyl)benzoate
SMILESO=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C23H26N2O4/c26-22(25-10-9-19-3-1-2-4-21(19)16-25)17-29-23(27)20-7-5-18(6-8-20)15-24-11-13-28-14-12-24/h1-8H,9-17H2
InChIKeyGQPMUMZKRZEOCW-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.26
Rot. Bonds5

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(morpholin-4-ylmethyl)benzoate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(morpholin-4-ylmethyl)benzoate (PubChem CID 7769284) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(morpholin-4-ylmethyl)benzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(morpholin-4-ylmethyl)benzoate
PubChem CID7769284
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(morpholin-4-ylmethyl)benzoate
SMILESO=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C23H26N2O4/c26-22(25-10-9-19-3-1-2-4-21(19)16-25)17-29-23(27)20-7-5-18(6-8-20)15-24-11-13-28-14-12-24/h1-8H,9-17H2
InChIKeyGQPMUMZKRZEOCW-UHFFFAOYSA-N
XLogP2.26
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate
CID 2365522
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-methylbenzoate
CID 2506553
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706321
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-cyanobenzoate
CID 2592617
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2359177
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2502123
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(morpholin-4-ylmethyl)benzoate
CID 7769267
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194015
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-morpholin-4-ylpropan-1-one
CID 110688426
5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-(morpholin-4-ylmethyl)pyran-4-one
CID 75491521
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7725005
[2-(2-fluoroanilino)-2-oxoethyl] 4-(morpholin-4-ylmethyl)benzoate
CID 7769445

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(morpholin-4-ylmethyl)benzoate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(morpholin-4-ylmethyl)benzoate (CID 7769284) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(morpholin-4-ylmethyl)benzoate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(morpholin-4-ylmethyl)benzoate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(morpholin-4-ylmethyl)benzoate is O=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(CN2CCOCC2)cc1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(morpholin-4-ylmethyl)benzoate?
The InChIKey is GQPMUMZKRZEOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c26-22(25-10-9-19-3-1-2-4-21(19)16-25)17-29-23(27)20-7-5-18(6-8-20)15-24-11-13-28-14-12-24/h1-8H,9-17H2.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(morpholin-4-ylmethyl)benzoate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(morpholin-4-ylmethyl)benzoate has a molecular weight of 394.47 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(morpholin-4-ylmethyl)benzoate is sourced from PubChem (CID 7769284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).