4-(1,3-dihydroisoindol-2-yl)-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]butan-1-one

C23H28N2O2 — CID 166618263

IUPAC4-(1,3-dihydroisoindol-2-yl)-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCN1Cc2ccccc2C1)N1CCC(Cc2ccc(O)cc2)C1
InChIInChI=1S/C23H28N2O2/c26-22-9-7-18(8-10-22)14-19-11-13-25(15-19)23(27)6-3-12-24-16-20-4-1-2-5-21(20)17-24/h1-2,4-5,7-10,19,26H,3,6,11-17H2
InChIKeyGQEAAOSHQZVLIO-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.58
Rot. Bonds6

About 4-(1,3-dihydroisoindol-2-yl)-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]butan-1-one

4-(1,3-dihydroisoindol-2-yl)-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]butan-1-one (PubChem CID 166618263) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 4-(1,3-dihydroisoindol-2-yl)-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(1,3-dihydroisoindol-2-yl)-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]butan-1-one
PubChem CID166618263
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name4-(1,3-dihydroisoindol-2-yl)-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCN1Cc2ccccc2C1)N1CCC(Cc2ccc(O)cc2)C1
InChIInChI=1S/C23H28N2O2/c26-22-9-7-18(8-10-22)14-19-11-13-25(15-19)23(27)6-3-12-24-16-20-4-1-2-5-21(20)17-24/h1-2,4-5,7-10,19,26H,3,6,11-17H2
InChIKeyGQEAAOSHQZVLIO-UHFFFAOYSA-N
XLogP3.58
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-dihydroisoindol-2-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
CID 70717709
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 97121231
4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]butan-1-one
CID 99974370
(3S)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 126450015
4-[[1-[3-(2-oxo-1-pyridinyl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 70720465
1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone
CID 166404042
1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 166612520
2-[(4-fluorophenyl)methyl-methylamino]-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 166616117
1-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]-4-morpholin-4-ylbutan-1-one
CID 166624175
2-[2-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
CID 166612878
5-(4-benzylpiperidin-1-yl)-5-oxopentanoic acid
CID 4305990
2-(azepan-1-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 97132995

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]butan-1-one (CID 166618263) is 4-(1,3-dihydroisoindol-2-yl)-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(1,3-dihydroisoindol-2-yl)-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(1,3-dihydroisoindol-2-yl)-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]butan-1-one is O=C(CCCN1Cc2ccccc2C1)N1CCC(Cc2ccc(O)cc2)C1.
What is the InChIKey of 4-(1,3-dihydroisoindol-2-yl)-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is GQEAAOSHQZVLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c26-22-9-7-18(8-10-22)14-19-11-13-25(15-19)23(27)6-3-12-24-16-20-4-1-2-5-21(20)17-24/h1-2,4-5,7-10,19,26H,3,6,11-17H2.
What are the key properties of 4-(1,3-dihydroisoindol-2-yl)-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]butan-1-one?
4-(1,3-dihydroisoindol-2-yl)-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 364.49 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroisoindol-2-yl)-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 166618263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).