methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate

C24H31NO8 — CID 91637586

IUPACmethyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOC(=O)CC(c1cc(OC)c(OC)c(OC)c1)c1oc(CN2CCCCC2)cc(=O)c1O
InChIInChI=1S/C24H31NO8/c1-29-19-10-15(11-20(30-2)24(19)32-4)17(13-21(27)31-3)23-22(28)18(26)12-16(33-23)14-25-8-6-5-7-9-25/h10-12,17,28H,5-9,13-14H2,1-4H3
InChIKeyQJCHDDTXEPFSLD-UHFFFAOYSA-N
MW461.51 g/mol
LogP3.05
Rot. Bonds9

About methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate

methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate (PubChem CID 91637586) has the molecular formula C24H31NO8 and a molecular weight of 461.51 g/mol. Its IUPAC name is methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
PubChem CID91637586
Molecular FormulaC24H31NO8
Molecular Weight461.51 g/mol
Exact Mass461.20
IUPAC Namemethyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOC(=O)CC(c1cc(OC)c(OC)c(OC)c1)c1oc(CN2CCCCC2)cc(=O)c1O
InChIInChI=1S/C24H31NO8/c1-29-19-10-15(11-20(30-2)24(19)32-4)17(13-21(27)31-3)23-22(28)18(26)12-16(33-23)14-25-8-6-5-7-9-25/h10-12,17,28H,5-9,13-14H2,1-4H3
InChIKeyQJCHDDTXEPFSLD-UHFFFAOYSA-N
XLogP3.05
TPSA107.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate with MolForge

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Related Compounds

methyl (3S)-3-[6-[(4-formylpiperazin-1-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 125428680
methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 110206412
methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate
CID 99991410
methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 97424030
methyl (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 97424031
methyl 3-(2,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate
CID 91637779
methyl (3S)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-pyridin-3-ylpropanoate
CID 99988203
(3R)-3-(3,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanamide
CID 124876743
3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide
CID 110207313
(3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanamide
CID 124878469
methyl (3S)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-phenylpropanoate
CID 99996401
methyl (3S)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3,4-dimethoxyphenyl)propanoate
CID 125122308

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate (CID 91637586) is methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate is COC(=O)CC(c1cc(OC)c(OC)c(OC)c1)c1oc(CN2CCCCC2)cc(=O)c1O.
What is the InChIKey of methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate?
The InChIKey is QJCHDDTXEPFSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO8/c1-29-19-10-15(11-20(30-2)24(19)32-4)17(13-21(27)31-3)23-22(28)18(26)12-16(33-23)14-25-8-6-5-7-9-25/h10-12,17,28H,5-9,13-14H2,1-4H3.
What are the key properties of methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate?
methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate has a molecular weight of 461.51 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 91637586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).