methyl (3S)-3-[6-[(4-formylpiperazin-1-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate

C23H28N2O8 — CID 125428144

IUPACmethyl (3S)-3-[6-[(4-formylpiperazin-1-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate
SMILESCOC(=O)C[C@@H](c1ccc(OC)c(CO)c1)c1oc(CN2CCN(C=O)CC2)cc(=O)c1O
InChIInChI=1S/C23H28N2O8/c1-31-20-4-3-15(9-16(20)13-26)18(11-21(29)32-2)23-22(30)19(28)10-17(33-23)12-24-5-7-25(14-27)8-6-24/h3-4,9-10,14,18,26,30H,5-8,11-13H2,1-2H3/t18-/m0/s1
InChIKeyXQSZIMNDMSKRDI-SFHVURJKSA-N
MW460.48 g/mol
LogP0.82
Rot. Bonds9

About methyl (3S)-3-[6-[(4-formylpiperazin-1-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate

methyl (3S)-3-[6-[(4-formylpiperazin-1-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate (PubChem CID 125428144) has the molecular formula C23H28N2O8 and a molecular weight of 460.48 g/mol. Its IUPAC name is methyl (3S)-3-[6-[(4-formylpiperazin-1-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[6-[(4-formylpiperazin-1-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate
PubChem CID125428144
Molecular FormulaC23H28N2O8
Molecular Weight460.48 g/mol
Exact Mass460.18
IUPAC Namemethyl (3S)-3-[6-[(4-formylpiperazin-1-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate
SMILESCOC(=O)C[C@@H](c1ccc(OC)c(CO)c1)c1oc(CN2CCN(C=O)CC2)cc(=O)c1O
InChIInChI=1S/C23H28N2O8/c1-31-20-4-3-15(9-16(20)13-26)18(11-21(29)32-2)23-22(30)19(28)10-17(33-23)12-24-5-7-25(14-27)8-6-24/h3-4,9-10,14,18,26,30H,5-8,11-13H2,1-2H3/t18-/m0/s1
InChIKeyXQSZIMNDMSKRDI-SFHVURJKSA-N
XLogP0.82
TPSA129.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
CID 99985814
methyl (3S)-3-[6-[(4-formylpiperazin-1-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 125428680
methyl (3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[6-[(4-formylpiperazin-1-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate
CID 125432469
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
methyl (3S)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-phenylpropanoate
CID 99996401
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-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-phenylpropanoate
CID 124878472
methyl 3-(1,3-benzodioxol-5-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
CID 91636664
(3R)-3-(3,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanamide
CID 124876743
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 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
CID 91636632

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[6-[(4-formylpiperazin-1-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate?
The IUPAC name of methyl (3S)-3-[6-[(4-formylpiperazin-1-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate (CID 125428144) is methyl (3S)-3-[6-[(4-formylpiperazin-1-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate.
What is the SMILES notation for methyl (3S)-3-[6-[(4-formylpiperazin-1-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate?
The canonical SMILES for methyl (3S)-3-[6-[(4-formylpiperazin-1-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate is COC(=O)C[C@@H](c1ccc(OC)c(CO)c1)c1oc(CN2CCN(C=O)CC2)cc(=O)c1O.
What is the InChIKey of methyl (3S)-3-[6-[(4-formylpiperazin-1-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate?
The InChIKey is XQSZIMNDMSKRDI-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N2O8/c1-31-20-4-3-15(9-16(20)13-26)18(11-21(29)32-2)23-22(30)19(28)10-17(33-23)12-24-5-7-25(14-27)8-6-24/h3-4,9-10,14,18,26,30H,5-8,11-13H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl (3S)-3-[6-[(4-formylpiperazin-1-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate?
methyl (3S)-3-[6-[(4-formylpiperazin-1-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate has a molecular weight of 460.48 g/mol, XLogP of 0.82, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[6-[(4-formylpiperazin-1-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate is sourced from PubChem (CID 125428144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).