ethyl 2-[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]-2-oxoacetate

C24H28N2O6 — CID 135152214

IUPACethyl 2-[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCC(COc2coc(CN3Cc4ccccc4C3)cc2=O)CC1
InChIInChI=1S/C24H28N2O6/c1-2-30-24(29)23(28)26-9-7-17(8-10-26)15-32-22-16-31-20(11-21(22)27)14-25-12-18-5-3-4-6-19(18)13-25/h3-6,11,16-17H,2,7-10,12-15H2,1H3
InChIKeyUALUDLVNCNMAMX-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.34
Rot. Bonds6

About ethyl 2-[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]-2-oxoacetate

ethyl 2-[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]-2-oxoacetate (PubChem CID 135152214) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is ethyl 2-[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]-2-oxoacetate
PubChem CID135152214
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Nameethyl 2-[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCC(COc2coc(CN3Cc4ccccc4C3)cc2=O)CC1
InChIInChI=1S/C24H28N2O6/c1-2-30-24(29)23(28)26-9-7-17(8-10-26)15-32-22-16-31-20(11-21(22)27)14-25-12-18-5-3-4-6-19(18)13-25/h3-6,11,16-17H,2,7-10,12-15H2,1H3
InChIKeyUALUDLVNCNMAMX-UHFFFAOYSA-N
XLogP2.34
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]-2-oxoacetate with MolForge

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Related Compounds

4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carboxylic acid
CID 135152201
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methoxy]pyran-4-one
CID 135151944
5-[(4-acetylcyclohexyl)methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
CID 135151933
4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carbaldehyde;hydrochloride
CID 175836802
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methoxy]pyran-4-one
CID 135151865
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one;2-(isoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
CID 159163372
tert-butyl N-[(1S,3R)-3-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]cyclopentyl]carbamate
CID 142383301
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]pyran-4-one
CID 7292899
2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one;N-[[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]methyl]methanesulfonamide;[4-(methanesulfonamidomethyl)cyclohexyl]methyl methanesulfonate
CID 159057783
5-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one
CID 166850639
5-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
CID 135152128
2-[(5-fluoroisoindol-2-yl)methyl]-5-[(1-propanoylpiperidin-4-yl)methoxy]pyran-4-one
CID 135151861

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]-2-oxoacetate (CID 135152214) is ethyl 2-[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CCC(COc2coc(CN3Cc4ccccc4C3)cc2=O)CC1.
What is the InChIKey of ethyl 2-[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]-2-oxoacetate?
The InChIKey is UALUDLVNCNMAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-2-30-24(29)23(28)26-9-7-17(8-10-26)15-32-22-16-31-20(11-21(22)27)14-25-12-18-5-3-4-6-19(18)13-25/h3-6,11,16-17H,2,7-10,12-15H2,1H3.
What are the key properties of ethyl 2-[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]-2-oxoacetate?
ethyl 2-[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]-2-oxoacetate has a molecular weight of 440.50 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 135152214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).