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

C23H29NO7 — CID 91637779

IUPACmethyl 3-(2,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate
SMILESCOC(=O)CC(c1ccc(OC)cc1OC)c1oc(CN2CCCCC2)cc(=O)c1O
InChIInChI=1S/C23H29NO7/c1-28-15-7-8-17(20(12-15)29-2)18(13-21(26)30-3)23-22(27)19(25)11-16(31-23)14-24-9-5-4-6-10-24/h7-8,11-12,18,27H,4-6,9-10,13-14H2,1-3H3
InChIKeyFGVIFFMCOMNUKL-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.04
Rot. Bonds8

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

methyl 3-(2,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate (PubChem CID 91637779) has the molecular formula C23H29NO7 and a molecular weight of 431.49 g/mol. Its IUPAC name is methyl 3-(2,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-(2,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate
PubChem CID91637779
Molecular FormulaC23H29NO7
Molecular Weight431.49 g/mol
Exact Mass431.19
IUPAC Namemethyl 3-(2,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate
SMILESCOC(=O)CC(c1ccc(OC)cc1OC)c1oc(CN2CCCCC2)cc(=O)c1O
InChIInChI=1S/C23H29NO7/c1-28-15-7-8-17(20(12-15)29-2)18(13-21(26)30-3)23-22(27)19(25)11-16(31-23)14-24-9-5-4-6-10-24/h7-8,11-12,18,27H,4-6,9-10,13-14H2,1-3H3
InChIKeyFGVIFFMCOMNUKL-UHFFFAOYSA-N
XLogP3.04
TPSA98.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 91637586
methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate
CID 99991410
(3R)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(2,4,5-trimethoxyphenyl)propanamide
CID 124875206
methyl 3-(2,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate
CID 154808863
methyl (3S)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(2-methoxyphenyl)propanoate
CID 125122201
methyl (3S)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-pyridin-3-ylpropanoate
CID 99988203
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-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-phenylpropanoate
CID 124878472
(3R)-3-(3,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanamide
CID 124876743
methyl (3R)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate
CID 126418824
(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

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate?
The IUPAC name of methyl 3-(2,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate (CID 91637779) is methyl 3-(2,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate.
What is the SMILES notation for methyl 3-(2,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate?
The canonical SMILES for methyl 3-(2,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate is COC(=O)CC(c1ccc(OC)cc1OC)c1oc(CN2CCCCC2)cc(=O)c1O.
What is the InChIKey of methyl 3-(2,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate?
The InChIKey is FGVIFFMCOMNUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO7/c1-28-15-7-8-17(20(12-15)29-2)18(13-21(26)30-3)23-22(27)19(25)11-16(31-23)14-24-9-5-4-6-10-24/h7-8,11-12,18,27H,4-6,9-10,13-14H2,1-3H3.
What are the key properties of methyl 3-(2,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate?
methyl 3-(2,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate has a molecular weight of 431.49 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate is sourced from PubChem (CID 91637779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).