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

C19H23ClN3O4+ — CID 11921034

IUPAC[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCOc1ccc(Cl)cc1NC(=O)C[NH+](C)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C19H22ClN3O4/c1-22(10-17(24)21-15-9-12(20)7-8-16(15)27-2)11-23-18(25)13-5-3-4-6-14(13)19(23)26/h3-4,7-9,13-14H,5-6,10-11H2,1-2H3,(H,21,24)/p+1/t13-,14-/m0/s1
InChIKeyUGXKYRROVOQMAR-KBPBESRZSA-O
MW392.86 g/mol
LogP0.71
Rot. Bonds6

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

[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium (PubChem CID 11921034) has the molecular formula C19H23ClN3O4+ and a molecular weight of 392.86 g/mol. Its IUPAC name is [(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium
PubChem CID11921034
Molecular FormulaC19H23ClN3O4+
Molecular Weight392.86 g/mol
Exact Mass392.14
IUPAC Name[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCOc1ccc(Cl)cc1NC(=O)C[NH+](C)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C19H22ClN3O4/c1-22(10-17(24)21-15-9-12(20)7-8-16(15)27-2)11-23-18(25)13-5-3-4-6-14(13)19(23)26/h3-4,7-9,13-14H,5-6,10-11H2,1-2H3,(H,21,24)/p+1/t13-,14-/m0/s1
InChIKeyUGXKYRROVOQMAR-KBPBESRZSA-O
XLogP0.71
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium with MolForge

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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
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
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium
CID 9222357
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 3976161
[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 7480397
[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium
CID 11924430
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 2698245
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9222379
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9432682
[2-(2,5-dichloroanilino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2698887
4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dimethoxyphenyl)butanamide
CID 8817195
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylazanium
CID 9222232

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium (CID 11921034) is [(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium is COc1ccc(Cl)cc1NC(=O)C[NH+](C)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O.
What is the InChIKey of [(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium?
The InChIKey is UGXKYRROVOQMAR-KBPBESRZSA-O. The full InChI is InChI=1S/C19H22ClN3O4/c1-22(10-17(24)21-15-9-12(20)7-8-16(15)27-2)11-23-18(25)13-5-3-4-6-14(13)19(23)26/h3-4,7-9,13-14H,5-6,10-11H2,1-2H3,(H,21,24)/p+1/t13-,14-/m0/s1.
What are the key properties of [(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium?
[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium has a molecular weight of 392.86 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 11921034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).