(2-benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate

C25H23NO3 — CID 54753098

IUPAC(2-benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate
SMILESCC1(COC(=O)c2ccccc2)Cc2ccccc2CN1C(=O)c1ccccc1
InChIInChI=1S/C25H23NO3/c1-25(18-29-24(28)20-12-6-3-7-13-20)16-21-14-8-9-15-22(21)17-26(25)23(27)19-10-4-2-5-11-19/h2-15H,16-18H2,1H3
InChIKeyIZIKLIWGNWLSKX-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.50
Rot. Bonds4

About (2-benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate

(2-benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate (PubChem CID 54753098) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is (2-benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate.

Molecular Properties

Compound Name(2-benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate
PubChem CID54753098
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name(2-benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate
SMILESCC1(COC(=O)c2ccccc2)Cc2ccccc2CN1C(=O)c1ccccc1
InChIInChI=1S/C25H23NO3/c1-25(18-29-24(28)20-12-6-3-7-13-20)16-21-14-8-9-15-22(21)17-26(25)23(27)19-10-4-2-5-11-19/h2-15H,16-18H2,1H3
InChIKeyIZIKLIWGNWLSKX-UHFFFAOYSA-N
XLogP4.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate
CID 4832206
3-(morpholin-4-ylcarbonyl)-4-phenyl-1H-isochromen-1-one
CID 3243262
3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1H-isochromen-1-one
CID 3243372
N-benzyl-N-butyl-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide
CID 15990734
3-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-2-methyl-4-phenyl-2H-isoquinolin-1-one
CID 10005824
2-benzyl-1-oxo-4-phenyl-1,2-dihydroisoquinoline-3-carboxylic Acid Methyl Ester
CID 44451905
(2-Hydroxy-2,3-diphenylmorpholin-4-yl)(phenyl)methanone
CID 233554
methyl 2-[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidine-1-carbonyl]benzoate
CID 489818
Dimethyl 2,2'-(1,7-dioxa-4,10-diazacyclododecane-4,10-dicarbonyl)dibenzoate
CID 1121702
(2-Morpholin-4-yl-2-oxoethyl) 2-benzylbenzoate
CID 2333953
Methyl 4-[[2-[(4-phenylbenzoyl)amino]acetyl]oxymethyl]benzoate
CID 2364636
2-[Benzyl(methyl)amino]ethyl 2-methylbenzoate hydrochloride
CID 2930086

Frequently Asked Questions

What is the IUPAC name of (2-benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate?
The IUPAC name of (2-benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate (CID 54753098) is (2-benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate.
What is the SMILES notation for (2-benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate?
The canonical SMILES for (2-benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate is CC1(COC(=O)c2ccccc2)Cc2ccccc2CN1C(=O)c1ccccc1.
What is the InChIKey of (2-benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate?
The InChIKey is IZIKLIWGNWLSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3/c1-25(18-29-24(28)20-12-6-3-7-13-20)16-21-14-8-9-15-22(21)17-26(25)23(27)19-10-4-2-5-11-19/h2-15H,16-18H2,1H3.
What are the key properties of (2-benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate?
(2-benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate has a molecular weight of 385.46 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate is sourced from PubChem (CID 54753098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).