2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone

C23H28N2O2 — CID 97121231

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCc2ccccc2C1)N1CC[C@@H](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)16-24-11-10-21-3-1-2-4-22(21)15-24/h1-8,20,26H,9-17H2/t20-/m0/s1
InChIKeyUUMMCYYOWZDZJT-FQEVSTJZSA-N
MW364.49 g/mol
LogP2.63
Rot. Bonds5

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 97121231) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
PubChem CID97121231
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCc2ccccc2C1)N1CC[C@@H](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)16-24-11-10-21-3-1-2-4-22(21)15-24/h1-8,20,26H,9-17H2/t20-/m0/s1
InChIKeyUUMMCYYOWZDZJT-FQEVSTJZSA-N
XLogP2.63
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 ≤ 52.63
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-(azepan-1-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 97132995
4-(1,3-dihydroisoindol-2-yl)-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]butan-1-one
CID 166618263
3-benzylsulfanyl-1-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
CID 97201109
1-[2-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylquinolin-4-one
CID 97145565
1-[2-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylquinolin-4-one
CID 97145566
cyclobutyl-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 97133116
1-(4-cyclopentylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420589
2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 81491436
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
N-[[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]methyl]furan-2-carboxamide
CID 72882861

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone (CID 97121231) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone is O=C(CN1CCc2ccccc2C1)N1CC[C@@H](Cc2ccc(CO)cc2)C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is UUMMCYYOWZDZJT-FQEVSTJZSA-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)16-24-11-10-21-3-1-2-4-22(21)15-24/h1-8,20,26H,9-17H2/t20-/m0/s1.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 364.49 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 97121231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).