1-[2-hydroxy-3-[4-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]ethanone

C16H23NO5 — CID 87404895

IUPAC1-[2-hydroxy-3-[4-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]ethanone
SMILESCOc1cc(OC)c(C2CN(C)CC2CO)c(O)c1C(C)=O
InChIInChI=1S/C16H23NO5/c1-9(19)14-12(21-3)5-13(22-4)15(16(14)20)11-7-17(2)6-10(11)8-18/h5,10-11,18,20H,6-8H2,1-4H3
InChIKeyAAQRPRQCOOSMHK-UHFFFAOYSA-N
MW309.36 g/mol
LogP1.25
Rot. Bonds5

About 1-[2-hydroxy-3-[4-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]ethanone

1-[2-hydroxy-3-[4-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]ethanone (PubChem CID 87404895) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 1-[2-hydroxy-3-[4-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-3-[4-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]ethanone
PubChem CID87404895
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name1-[2-hydroxy-3-[4-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]ethanone
SMILESCOc1cc(OC)c(C2CN(C)CC2CO)c(O)c1C(C)=O
InChIInChI=1S/C16H23NO5/c1-9(19)14-12(21-3)5-13(22-4)15(16(14)20)11-7-17(2)6-10(11)8-18/h5,10-11,18,20H,6-8H2,1-4H3
InChIKeyAAQRPRQCOOSMHK-UHFFFAOYSA-N
XLogP1.25
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Riviciclib
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2-(ethylsulfanyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4H-chromen-4-one
CID 5329713
1,3-Dihydroisoindol-2-yl-(2-hydroxy-4-methoxy-5-propan-2-yl-phenyl)methanone
CID 11955555
CID 13422576
CID 13422576
2-(tert-butylsulfanyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4H-chromen-4-one
CID 5329718
5,7-dihydroxy-8-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]-2-(3-methylphenyl)-2,3-dihydrochromen-4-one
CID 168281565
5,7-dihydroxy-8-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]-2-phenyl-2,3-dihydrochromen-4-one
CID 168289661

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-[4-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]ethanone?
The IUPAC name of 1-[2-hydroxy-3-[4-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]ethanone (CID 87404895) is 1-[2-hydroxy-3-[4-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-3-[4-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-3-[4-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]ethanone is COc1cc(OC)c(C2CN(C)CC2CO)c(O)c1C(C)=O.
What is the InChIKey of 1-[2-hydroxy-3-[4-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]ethanone?
The InChIKey is AAQRPRQCOOSMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-9(19)14-12(21-3)5-13(22-4)15(16(14)20)11-7-17(2)6-10(11)8-18/h5,10-11,18,20H,6-8H2,1-4H3.
What are the key properties of 1-[2-hydroxy-3-[4-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]ethanone?
1-[2-hydroxy-3-[4-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]ethanone has a molecular weight of 309.36 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-[4-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]ethanone is sourced from PubChem (CID 87404895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).