1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one

C17H27N3O3 — CID 70713701

IUPAC1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
SMILESCN(CCO)C[C@@H]1CN(C(=O)CCc2ccncc2)C[C@@H]1CO
InChIInChI=1S/C17H27N3O3/c1-19(8-9-21)10-15-11-20(12-16(15)13-22)17(23)3-2-14-4-6-18-7-5-14/h4-7,15-16,21-22H,2-3,8-13H2,1H3/t15-,16-/m1/s1
InChIKeyRINUADMDYDOLGB-HZPDHXFCSA-N
MW321.42 g/mol
LogP0.01
Rot. Bonds8

About 1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one

1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one (PubChem CID 70713701) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
PubChem CID70713701
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
SMILESCN(CCO)C[C@@H]1CN(C(=O)CCc2ccncc2)C[C@@H]1CO
InChIInChI=1S/C17H27N3O3/c1-19(8-9-21)10-15-11-20(12-16(15)13-22)17(23)3-2-14-4-6-18-7-5-14/h4-7,15-16,21-22H,2-3,8-13H2,1H3/t15-,16-/m1/s1
InChIKeyRINUADMDYDOLGB-HZPDHXFCSA-N
XLogP0.01
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-ethoxy-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 126836527
1-(3-amino-4-methylpyrrolidin-1-yl)-3-pyridin-4-ylpropan-1-one
CID 103575681
1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 124574556
1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone
CID 70753516
1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 72883432
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 72940228
1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 70721950
1-(4-amino-3-methylpiperidin-1-yl)-3-pyridin-4-ylpropan-1-one
CID 81487357
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 70781219
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 70779584
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 72884687
1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-3-pyridin-4-ylpropan-1-one
CID 114779032

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one?
The IUPAC name of 1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one (CID 70713701) is 1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one is CN(CCO)C[C@@H]1CN(C(=O)CCc2ccncc2)C[C@@H]1CO.
What is the InChIKey of 1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one?
The InChIKey is RINUADMDYDOLGB-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-19(8-9-21)10-15-11-20(12-16(15)13-22)17(23)3-2-14-4-6-18-7-5-14/h4-7,15-16,21-22H,2-3,8-13H2,1H3/t15-,16-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one?
1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one has a molecular weight of 321.42 g/mol, XLogP of 0.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 70713701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).