N-[[(3S,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide

C21H20N2O6 — CID 118652122

IUPACN-[[(3S,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide
SMILESO=C(NC[C@]1(O)CO[C@H](CN2C(=O)c3ccccc3C2=O)[C@H]1O)c1ccccc1
InChIInChI=1S/C21H20N2O6/c24-17-16(10-23-19(26)14-8-4-5-9-15(14)20(23)27)29-12-21(17,28)11-22-18(25)13-6-2-1-3-7-13/h1-9,16-17,24,28H,10-12H2,(H,22,25)/t16-,17-,21+/m1/s1
InChIKeyOTBVANLVMXJNCT-LZJOCLMNSA-N
MW396.40 g/mol
LogP0.20
Rot. Bonds5

About N-[[(3S,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide

N-[[(3S,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide (PubChem CID 118652122) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is N-[[(3S,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(3S,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide
PubChem CID118652122
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC NameN-[[(3S,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide
SMILESO=C(NC[C@]1(O)CO[C@H](CN2C(=O)c3ccccc3C2=O)[C@H]1O)c1ccccc1
InChIInChI=1S/C21H20N2O6/c24-17-16(10-23-19(26)14-8-4-5-9-15(14)20(23)27)29-12-21(17,28)11-22-18(25)13-6-2-1-3-7-13/h1-9,16-17,24,28H,10-12H2,(H,22,25)/t16-,17-,21+/m1/s1
InChIKeyOTBVANLVMXJNCT-LZJOCLMNSA-N
XLogP0.20
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(tetrahydro-2-furanylmethyl)butanamide
CID 2953906
4-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
CID 3148096
2-chloro-N-[[(3S,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide
CID 137649380
N-[[(3S,4R,5R)-5-[[benzoyl(methyl)amino]methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide
CID 118652074
N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-iodobenzamide
CID 118652154
2-chloro-N-[[(2R,3R,4S)-4-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 118652222
2-(2-{2-[2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-YL)ethoxy]ethoxy}ethyl)-1H-isoindole-1,3(2H)-dione
CID 300741
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 2788419
2-cyclohexyl-1,3-dioxo-N-(tetrahydro-2-furanylmethyl)-5-isoindolinecarboxamide
CID 2936288
N-benzyl-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 2950251
N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl]-2-phenyl-benzamide
CID 5275934
N-[[(2S,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 118652040

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide?
The IUPAC name of N-[[(3S,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide (CID 118652122) is N-[[(3S,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide.
What is the SMILES notation for N-[[(3S,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide?
The canonical SMILES for N-[[(3S,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide is O=C(NC[C@]1(O)CO[C@H](CN2C(=O)c3ccccc3C2=O)[C@H]1O)c1ccccc1.
What is the InChIKey of N-[[(3S,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide?
The InChIKey is OTBVANLVMXJNCT-LZJOCLMNSA-N. The full InChI is InChI=1S/C21H20N2O6/c24-17-16(10-23-19(26)14-8-4-5-9-15(14)20(23)27)29-12-21(17,28)11-22-18(25)13-6-2-1-3-7-13/h1-9,16-17,24,28H,10-12H2,(H,22,25)/t16-,17-,21+/m1/s1.
What are the key properties of N-[[(3S,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide?
N-[[(3S,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide has a molecular weight of 396.40 g/mol, XLogP of 0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide is sourced from PubChem (CID 118652122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).