3-(1,3-dihydroisoindol-2-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one

C23H28N2O2 — CID 70717709

IUPAC3-(1,3-dihydroisoindol-2-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCN1Cc2ccccc2C1)N1CCC(Cc2ccc(CO)cc2)C1
InChIInChI=1S/C23H28N2O2/c26-17-19-7-5-18(6-8-19)13-20-9-12-25(14-20)23(27)10-11-24-15-21-3-1-2-4-22(21)16-24/h1-8,20,26H,9-17H2
InChIKeyUBJJZMUGLUMLMD-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.98
Rot. Bonds6

About 3-(1,3-dihydroisoindol-2-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one

3-(1,3-dihydroisoindol-2-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 70717709) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 3-(1,3-dihydroisoindol-2-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-dihydroisoindol-2-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
PubChem CID70717709
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name3-(1,3-dihydroisoindol-2-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCN1Cc2ccccc2C1)N1CCC(Cc2ccc(CO)cc2)C1
InChIInChI=1S/C23H28N2O2/c26-17-19-7-5-18(6-8-19)13-20-9-12-25(14-20)23(27)10-11-24-15-21-3-1-2-4-22(21)16-24/h1-8,20,26H,9-17H2
InChIKeyUBJJZMUGLUMLMD-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,3-dihydroisoindol-2-yl)-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]butan-1-one
CID 166618263
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 97121231
3-benzylsulfanyl-1-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
CID 97201109
1-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 98806996
2-(azepan-1-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 97132995
4-[[1-[3-(2-oxo-1-pyridinyl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 70720465
3-(1,3-dihydroisoindol-2-yl)-1-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)propan-1-one
CID 50976959
3-cyclopropyl-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
CID 72847288
cyclobutyl-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 97133116
1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone
CID 166404042
N-[2-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 97142329
1-(4-benzylpiperidin-1-yl)-3-(2,3-dihydroindol-1-yl)propan-1-one
CID 109032481

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroisoindol-2-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-dihydroisoindol-2-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one (CID 70717709) is 3-(1,3-dihydroisoindol-2-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-dihydroisoindol-2-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-dihydroisoindol-2-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one is O=C(CCN1Cc2ccccc2C1)N1CCC(Cc2ccc(CO)cc2)C1.
What is the InChIKey of 3-(1,3-dihydroisoindol-2-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is UBJJZMUGLUMLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c26-17-19-7-5-18(6-8-19)13-20-9-12-25(14-20)23(27)10-11-24-15-21-3-1-2-4-22(21)16-24/h1-8,20,26H,9-17H2.
What are the key properties of 3-(1,3-dihydroisoindol-2-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one?
3-(1,3-dihydroisoindol-2-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 364.49 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroisoindol-2-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 70717709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).