2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide

C20H24N2O5 — CID 27835771

IUPAC2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1cccc(CN(C)C(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1OC
InChIInChI=1S/C20H24N2O5/c1-21(11-13-7-6-10-16(26-2)18(13)27-3)17(23)12-22-19(24)14-8-4-5-9-15(14)20(22)25/h4-7,10,14-15H,8-9,11-12H2,1-3H3/t14-,15+
InChIKeyRBJSLEZAMQNVFR-GASCZTMLSA-N
MW372.42 g/mol
LogP1.61
Rot. Bonds6

About 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide

2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide (PubChem CID 27835771) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide
PubChem CID27835771
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1cccc(CN(C)C(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1OC
InChIInChI=1S/C20H24N2O5/c1-21(11-13-7-6-10-16(26-2)18(13)27-3)17(23)12-22-19(24)14-8-4-5-9-15(14)20(22)25/h4-7,10,14-15H,8-9,11-12H2,1-3H3/t14-,15+
InChIKeyRBJSLEZAMQNVFR-GASCZTMLSA-N
XLogP1.61
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,3-dimethoxyphenyl)methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide
CID 42987476
2-[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide
CID 51857399
2-(4-aminopiperidin-1-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide
CID 119907420
N-[(2,3-dimethoxyphenyl)methyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-methylacetamide
CID 18121406
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]acetamide
CID 24534606
4-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutanamide
CID 54868981
2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methylacetamide
CID 91841851
5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylpentanamide
CID 43470726
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-phenylacetamide
CID 7952272
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-(propylamino)acetamide
CID 60648390
6-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-methylhexanamide
CID 60936664
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylacetamide
CID 8581219

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide (CID 27835771) is 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide is COc1cccc(CN(C)C(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1OC.
What is the InChIKey of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide?
The InChIKey is RBJSLEZAMQNVFR-GASCZTMLSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-21(11-13-7-6-10-16(26-2)18(13)27-3)17(23)12-22-19(24)14-8-4-5-9-15(14)20(22)25/h4-7,10,14-15H,8-9,11-12H2,1-3H3/t14-,15+.
What are the key properties of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide?
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide has a molecular weight of 372.42 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 27835771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).