N-tert-butyl-4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide

C26H28N2O4 — CID 135151961

IUPACN-tert-butyl-4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide
SMILESCC(C)(C)NC(=O)c1ccc(COc2coc(CN3Cc4ccccc4C3)cc2=O)cc1
InChIInChI=1S/C26H28N2O4/c1-26(2,3)27-25(30)19-10-8-18(9-11-19)16-32-24-17-31-22(12-23(24)29)15-28-13-20-6-4-5-7-21(20)14-28/h4-12,17H,13-16H2,1-3H3,(H,27,30)
InChIKeyXSBRXAFWPXYZLG-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.26
Rot. Bonds6

About N-tert-butyl-4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide

N-tert-butyl-4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide (PubChem CID 135151961) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is N-tert-butyl-4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide
PubChem CID135151961
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC NameN-tert-butyl-4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide
SMILESCC(C)(C)NC(=O)c1ccc(COc2coc(CN3Cc4ccccc4C3)cc2=O)cc1
InChIInChI=1S/C26H28N2O4/c1-26(2,3)27-25(30)19-10-8-18(9-11-19)16-32-24-17-31-22(12-23(24)29)15-28-13-20-6-4-5-7-21(20)14-28/h4-12,17H,13-16H2,1-3H3,(H,27,30)
InChIKeyXSBRXAFWPXYZLG-UHFFFAOYSA-N
XLogP4.26
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-N-methylbenzenesulfonamide
CID 135151983
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]pyran-4-one
CID 135152118
methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
CID 16812841
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(2-methylpropylsulfonyl)phenyl]methoxy]pyran-4-one
CID 135151873
5-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
CID 135151953
methyl 5-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate
CID 7292989
4-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-2-fluoro-N-methylbenzamide
CID 135152379
N-(3-hydroxy-2,2-dimethylpropyl)-4-[[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide
CID 135152138
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(3-nitrophenyl)methoxy]pyran-4-one
CID 135152136
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methoxy]pyran-4-one
CID 135151944
N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 745834
5-[(4-acetylcyclohexyl)methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
CID 135151933

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide?
The IUPAC name of N-tert-butyl-4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide (CID 135151961) is N-tert-butyl-4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide.
What is the SMILES notation for N-tert-butyl-4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide?
The canonical SMILES for N-tert-butyl-4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide is CC(C)(C)NC(=O)c1ccc(COc2coc(CN3Cc4ccccc4C3)cc2=O)cc1.
What is the InChIKey of N-tert-butyl-4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide?
The InChIKey is XSBRXAFWPXYZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-26(2,3)27-25(30)19-10-8-18(9-11-19)16-32-24-17-31-22(12-23(24)29)15-28-13-20-6-4-5-7-21(20)14-28/h4-12,17H,13-16H2,1-3H3,(H,27,30).
What are the key properties of N-tert-butyl-4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide?
N-tert-butyl-4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide has a molecular weight of 432.52 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide is sourced from PubChem (CID 135151961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).