methyl 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate

C23H26N2O3 — CID 25217766

IUPACmethyl 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIInChI=1S/C23H26N2O3/c1-28-23(27)18-6-4-17(5-7-18)19-8-9-21-20(16-19)10-13-25(22(21)26)15-14-24-11-2-3-12-24/h4-9,16H,2-3,10-15H2,1H3
InChIKeyLKTBYJWWCWTBPL-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.23
Rot. Bonds5

About methyl 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate

methyl 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate (PubChem CID 25217766) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is methyl 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate
PubChem CID25217766
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Namemethyl 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIInChI=1S/C23H26N2O3/c1-28-23(27)18-6-4-17(5-7-18)19-8-9-21-20(16-19)10-13-25(22(21)26)15-14-24-11-2-3-12-24/h4-9,16H,2-3,10-15H2,1H3
InChIKeyLKTBYJWWCWTBPL-UHFFFAOYSA-N
XLogP3.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate with MolForge

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Related Compounds

ethyl 3-fluoro-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate
CID 142784107
4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-propan-2-ylbenzamide
CID 25216819
methyl 3-fluoro-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoate
CID 69083213
6-bromo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one;ethane
CID 143778307
4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoic acid
CID 68731831
N-methyl-6-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-3-carboxamide;hydrochloride
CID 69084721
methyl 2-(oxan-4-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carboxylate
CID 168868445
2-(2-piperidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 115773461
N-[(2S)-1-methoxypropan-2-yl]-1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindole-5-carboxamide
CID 95894023
N-[(2R)-1-methoxypropan-2-yl]-1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindole-5-carboxamide
CID 95894024
6-phenyl-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one
CID 165177850
ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 89240022

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate?
The IUPAC name of methyl 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate (CID 25217766) is methyl 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate?
The canonical SMILES for methyl 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate is COC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1.
What is the InChIKey of methyl 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate?
The InChIKey is LKTBYJWWCWTBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-28-23(27)18-6-4-17(5-7-18)19-8-9-21-20(16-19)10-13-25(22(21)26)15-14-24-11-2-3-12-24/h4-9,16H,2-3,10-15H2,1H3.
What are the key properties of methyl 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate?
methyl 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate has a molecular weight of 378.47 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate is sourced from PubChem (CID 25217766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).