2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C18H20N2O4 — CID 7772207

IUPAC2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1
InChIInChI=1S/C18H20N2O4/c1-24-13-8-6-12(7-9-13)10-19-16(21)11-20-17(22)14-4-2-3-5-15(14)18(20)23/h2-3,6-9,14-15H,4-5,10-11H2,1H3,(H,19,21)/t14-,15-/m0/s1
InChIKeyXEGUYDWNOBMSHW-GJZGRUSLSA-N
MW328.37 g/mol
LogP1.26
Rot. Bonds5

About 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 7772207) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID7772207
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1
InChIInChI=1S/C18H20N2O4/c1-24-13-8-6-12(7-9-13)10-19-16(21)11-20-17(22)14-4-2-3-5-15(14)18(20)23/h2-3,6-9,14-15H,4-5,10-11H2,1H3,(H,19,21)/t14-,15-/m0/s1
InChIKeyXEGUYDWNOBMSHW-GJZGRUSLSA-N
XLogP1.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methoxyphenyl)acetamide
CID 7733779
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572186
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide
CID 11929207
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide
CID 8528506
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 2711629
(3aR,7aS)-2-[(4-methoxyanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 749597
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxyphenyl)acetamide
CID 7952292
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572331
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 8581275
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]propanamide
CID 24598970
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 2117280
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylacetamide
CID 18079331

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 7772207) is 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1.
What is the InChIKey of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is XEGUYDWNOBMSHW-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-24-13-8-6-12(7-9-13)10-19-16(21)11-20-17(22)14-4-2-3-5-15(14)18(20)23/h2-3,6-9,14-15H,4-5,10-11H2,1H3,(H,19,21)/t14-,15-/m0/s1.
What are the key properties of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 328.37 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 7772207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).