1-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone

C21H26N2O5 — CID 134698022

IUPAC1-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(CC(=O)N2C[C@@H](Cc3ccncc3)[C@H](O)C2)cc(OC)c1OC
InChIInChI=1S/C21H26N2O5/c1-26-18-9-15(10-19(27-2)21(18)28-3)11-20(25)23-12-16(17(24)13-23)8-14-4-6-22-7-5-14/h4-7,9-10,16-17,24H,8,11-13H2,1-3H3/t16-,17-/m1/s1
InChIKeyZYSFIZNCTPPRIB-IAGOWNOFSA-N
MW386.45 g/mol
LogP1.71
Rot. Bonds7

About 1-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone

1-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone (PubChem CID 134698022) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
PubChem CID134698022
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name1-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(CC(=O)N2C[C@@H](Cc3ccncc3)[C@H](O)C2)cc(OC)c1OC
InChIInChI=1S/C21H26N2O5/c1-26-18-9-15(10-19(27-2)21(18)28-3)11-20(25)23-12-16(17(24)13-23)8-14-4-6-22-7-5-14/h4-7,9-10,16-17,24H,8,11-13H2,1-3H3/t16-,17-/m1/s1
InChIKeyZYSFIZNCTPPRIB-IAGOWNOFSA-N
XLogP1.71
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 134712291
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 134709988
(2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 134707878
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 119412512
N-methyl-N-(2-pyridin-4-ylethyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 60602562
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,4,5-trimethoxyphenyl)ethanone;hydrochloride
CID 119638403
1-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 133129821
N-pyridin-4-yl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 27700068
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 8779416
1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
CID 120996197
3-[2-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 135094089
3-(3,4-dimethoxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 134701706

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The IUPAC name of 1-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone (CID 134698022) is 1-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The canonical SMILES for 1-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone is COc1cc(CC(=O)N2C[C@@H](Cc3ccncc3)[C@H](O)C2)cc(OC)c1OC.
What is the InChIKey of 1-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The InChIKey is ZYSFIZNCTPPRIB-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-26-18-9-15(10-19(27-2)21(18)28-3)11-20(25)23-12-16(17(24)13-23)8-14-4-6-22-7-5-14/h4-7,9-10,16-17,24H,8,11-13H2,1-3H3/t16-,17-/m1/s1.
What are the key properties of 1-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
1-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone has a molecular weight of 386.45 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone is sourced from PubChem (CID 134698022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).