2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylacetamide

C20H22ClN3O5 — CID 8581219

IUPAC2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylacetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C20H22ClN3O5/c1-23(10-17(25)22-15-9-12(21)7-8-16(15)29-2)18(26)11-24-19(27)13-5-3-4-6-14(13)20(24)28/h3-4,7-9,13-14H,5-6,10-11H2,1-2H3,(H,22,25)/t13-,14-/m0/s1
InChIKeyVRZDVQFROBQGGG-KBPBESRZSA-N
MW419.87 g/mol
LogP1.70
Rot. Bonds6

About 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylacetamide

2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylacetamide (PubChem CID 8581219) has the molecular formula C20H22ClN3O5 and a molecular weight of 419.87 g/mol. Its IUPAC name is 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylacetamide
PubChem CID8581219
Molecular FormulaC20H22ClN3O5
Molecular Weight419.87 g/mol
Exact Mass419.12
IUPAC Name2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylacetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C20H22ClN3O5/c1-23(10-17(25)22-15-9-12(21)7-8-16(15)29-2)18(26)11-24-19(27)13-5-3-4-6-14(13)20(24)28/h3-4,7-9,13-14H,5-6,10-11H2,1-2H3,(H,22,25)/t13-,14-/m0/s1
InChIKeyVRZDVQFROBQGGG-KBPBESRZSA-N
XLogP1.70
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 51.70
H-Bond Donors ≤ 51
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

3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 7900754
N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-methylacetamide
CID 4787114
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2-(2-oxoazepan-1-yl)acetamide
CID 9317785
[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium
CID 11921034
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 8501233
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide
CID 86897328
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide
CID 55329891
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-(cyclooctylamino)-N-methylacetamide
CID 8558739
[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 8580904
N-(5-chloro-2-methoxyphenyl)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 124716529
[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] propanoate
CID 9014966
N-(5-chloro-2-methoxyphenyl)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]-methylamino]acetamide
CID 8926523

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylacetamide?
The IUPAC name of 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) is 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylacetamide.
What is the SMILES notation for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylacetamide?
The canonical SMILES for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylacetamide is COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O.
What is the InChIKey of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylacetamide?
The InChIKey is VRZDVQFROBQGGG-KBPBESRZSA-N. The full InChI is InChI=1S/C20H22ClN3O5/c1-23(10-17(25)22-15-9-12(21)7-8-16(15)29-2)18(26)11-24-19(27)13-5-3-4-6-14(13)20(24)28/h3-4,7-9,13-14H,5-6,10-11H2,1-2H3,(H,22,25)/t13-,14-/m0/s1.
What are the key properties of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylacetamide?
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylacetamide has a molecular weight of 419.87 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylacetamide is sourced from PubChem (CID 8581219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).