methyl 2-[[3-[(E)-3-(6-methyl-2-oxo-4-piperidin-1-ylpyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate

C24H26N2O6 — CID 68678457

IUPACmethyl 2-[[3-[(E)-3-(6-methyl-2-oxo-4-piperidin-1-ylpyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(/C=C/C(=O)c2c(N3CCCCC3)cc(C)oc2=O)c1
InChIInChI=1S/C24H26N2O6/c1-16-13-19(26-11-4-3-5-12-26)22(24(30)32-16)20(27)10-9-17-7-6-8-18(14-17)23(29)25-15-21(28)31-2/h6-10,13-14H,3-5,11-12,15H2,1-2H3,(H,25,29)/b10-9+
InChIKeyAJKPRLSDNAURFN-MDZDMXLPSA-N
MW438.48 g/mol
LogP2.74
Rot. Bonds7

About methyl 2-[[3-[(E)-3-(6-methyl-2-oxo-4-piperidin-1-ylpyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate

methyl 2-[[3-[(E)-3-(6-methyl-2-oxo-4-piperidin-1-ylpyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate (PubChem CID 68678457) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is methyl 2-[[3-[(E)-3-(6-methyl-2-oxo-4-piperidin-1-ylpyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[(E)-3-(6-methyl-2-oxo-4-piperidin-1-ylpyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
PubChem CID68678457
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Namemethyl 2-[[3-[(E)-3-(6-methyl-2-oxo-4-piperidin-1-ylpyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(/C=C/C(=O)c2c(N3CCCCC3)cc(C)oc2=O)c1
InChIInChI=1S/C24H26N2O6/c1-16-13-19(26-11-4-3-5-12-26)22(24(30)32-16)20(27)10-9-17-7-6-8-18(14-17)23(29)25-15-21(28)31-2/h6-10,13-14H,3-5,11-12,15H2,1-2H3,(H,25,29)/b10-9+
InChIKeyAJKPRLSDNAURFN-MDZDMXLPSA-N
XLogP2.74
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[[3-[(E)-3-(6-methyl-2-oxo-4-piperidin-1-ylpyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
CID 135442659
methyl 2-[[3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
CID 67348042
methyl 2-[[3-[(E)-3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
CID 69080339
3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 139993666
3-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135500466
methyl 2-[(3-hydroxybenzoyl)amino]acetate
CID 578046
N-(2-hydroxyethyl)-4-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzamide
CID 135556065
N-(cyanomethyl)-3-[3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzamide
CID 136650771
4,6-dimethyl-3-[(E)-3-phenylprop-2-enoyl]pyran-2-one
CID 59255535
2-chloro-N-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]phenyl]benzamide
CID 135677179
methyl 2-[[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetate
CID 55962401
3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]-N-methoxybenzamide
CID 135555993

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(E)-3-(6-methyl-2-oxo-4-piperidin-1-ylpyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[3-[(E)-3-(6-methyl-2-oxo-4-piperidin-1-ylpyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate (CID 68678457) is methyl 2-[[3-[(E)-3-(6-methyl-2-oxo-4-piperidin-1-ylpyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-[(E)-3-(6-methyl-2-oxo-4-piperidin-1-ylpyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-[(E)-3-(6-methyl-2-oxo-4-piperidin-1-ylpyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate is COC(=O)CNC(=O)c1cccc(/C=C/C(=O)c2c(N3CCCCC3)cc(C)oc2=O)c1.
What is the InChIKey of methyl 2-[[3-[(E)-3-(6-methyl-2-oxo-4-piperidin-1-ylpyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate?
The InChIKey is AJKPRLSDNAURFN-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-16-13-19(26-11-4-3-5-12-26)22(24(30)32-16)20(27)10-9-17-7-6-8-18(14-17)23(29)25-15-21(28)31-2/h6-10,13-14H,3-5,11-12,15H2,1-2H3,(H,25,29)/b10-9+.
What are the key properties of methyl 2-[[3-[(E)-3-(6-methyl-2-oxo-4-piperidin-1-ylpyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate?
methyl 2-[[3-[(E)-3-(6-methyl-2-oxo-4-piperidin-1-ylpyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate has a molecular weight of 438.48 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(E)-3-(6-methyl-2-oxo-4-piperidin-1-ylpyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate is sourced from PubChem (CID 68678457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).