2-hydroxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]ethanone

C23H28N2O2 — CID 68783904

IUPAC2-hydroxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]ethanone
SMILESCC1CCCN1CCc1ccc(-c2ccc3c(c2)CN(C(=O)CO)C3)cc1
InChIInChI=1S/C23H28N2O2/c1-17-3-2-11-24(17)12-10-18-4-6-19(7-5-18)20-8-9-21-14-25(23(27)16-26)15-22(21)13-20/h4-9,13,17,26H,2-3,10-12,14-16H2,1H3
InChIKeyOMOIYHKYESVDFK-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.21
Rot. Bonds5

About 2-hydroxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]ethanone

2-hydroxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]ethanone (PubChem CID 68783904) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-hydroxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]ethanone
PubChem CID68783904
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name2-hydroxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]ethanone
SMILESCC1CCCN1CCc1ccc(-c2ccc3c(c2)CN(C(=O)CO)C3)cc1
InChIInChI=1S/C23H28N2O2/c1-17-3-2-11-24(17)12-10-18-4-6-19(7-5-18)20-8-9-21-14-25(23(27)16-26)15-22(21)13-20/h4-9,13,17,26H,2-3,10-12,14-16H2,1H3
InChIKeyOMOIYHKYESVDFK-UHFFFAOYSA-N
XLogP3.21
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]butan-1-one
CID 68784597
5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
CID 73292216
3-hydroxy-5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
CID 73292035
methyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate
CID 73292221
4-methoxy-1-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 68784473
1-[4-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 68783100
2,2,3,3-tetrafluoro-4-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid
CID 123263913
[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone;hydrochloride
CID 68785534
5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one;hydrochloride
CID 68784426
4-[2-(2-methylpyrrolidin-1-yl)ethyl]benzoic acid
CID 79680062
2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid
CID 166770247
1-[(5S)-6-chloro-5-methyl-8-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
CID 59635368

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]ethanone (CID 68783904) is 2-hydroxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]ethanone is CC1CCCN1CCc1ccc(-c2ccc3c(c2)CN(C(=O)CO)C3)cc1.
What is the InChIKey of 2-hydroxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]ethanone?
The InChIKey is OMOIYHKYESVDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-17-3-2-11-24(17)12-10-18-4-6-19(7-5-18)20-8-9-21-14-25(23(27)16-26)15-22(21)13-20/h4-9,13,17,26H,2-3,10-12,14-16H2,1H3.
What are the key properties of 2-hydroxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]ethanone?
2-hydroxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]ethanone has a molecular weight of 364.49 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]ethanone is sourced from PubChem (CID 68783904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).