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

C21H28N3O4+ — CID 11924430

IUPAC[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium
SMILESCCC[NH+](CC(=O)Nc1ccccc1OC)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C21H27N3O4/c1-3-12-23(13-19(25)22-17-10-6-7-11-18(17)28-2)14-24-20(26)15-8-4-5-9-16(15)21(24)27/h4-7,10-11,15-16H,3,8-9,12-14H2,1-2H3,(H,22,25)/p+1/t15-,16-/m0/s1
InChIKeyLNPWUQKZZHCVGF-HOTGVXAUSA-O
MW386.47 g/mol
LogP0.84
Rot. Bonds8

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

[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium (PubChem CID 11924430) has the molecular formula C21H28N3O4+ and a molecular weight of 386.47 g/mol. Its IUPAC name is [(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium.

Molecular Properties

Compound Name[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium
PubChem CID11924430
Molecular FormulaC21H28N3O4+
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium
SMILESCCC[NH+](CC(=O)Nc1ccccc1OC)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C21H27N3O4/c1-3-12-23(13-19(25)22-17-10-6-7-11-18(17)28-2)14-24-20(26)15-8-4-5-9-16(15)21(24)27/h4-7,10-11,15-16H,3,8-9,12-14H2,1-2H3,(H,22,25)/p+1/t15-,16-/m0/s1
InChIKeyLNPWUQKZZHCVGF-HOTGVXAUSA-O
XLogP0.84
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 50.84
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'}

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Related Compounds

[2-(cyclohexylamino)-2-oxoethyl]-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium
CID 9169067
diethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium
CID 7447498
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-ethoxyphenyl)acetamide
CID 7699408
[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium
CID 11921034
[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 7480397
[2-(2-methoxyanilino)-2-oxoethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-propylazanium
CID 8678751
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenoxyphenyl)acetamide
CID 7952314
[2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium
CID 9168816
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxyphenyl)benzamide
CID 43859477
3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]propanamide
CID 42908994
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-acetamidophenyl)propanamide
CID 8815834
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium
CID 9029857

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium?
The IUPAC name of [(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium (CID 11924430) is [(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium.
What is the SMILES notation for [(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium?
The canonical SMILES for [(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium is CCC[NH+](CC(=O)Nc1ccccc1OC)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-(2-methoxyanilino)-2-oxoethyl]-propylazanium?
The InChIKey is LNPWUQKZZHCVGF-HOTGVXAUSA-O. The full InChI is InChI=1S/C21H27N3O4/c1-3-12-23(13-19(25)22-17-10-6-7-11-18(17)28-2)14-24-20(26)15-8-4-5-9-16(15)21(24)27/h4-7,10-11,15-16H,3,8-9,12-14H2,1-2H3,(H,22,25)/p+1/t15-,16-/m0/s1.
What are the key properties of [(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium?
[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(2-methoxyanilino)-2-oxoethyl]-propylazanium has a molecular weight of 386.47 g/mol, XLogP of 0.84, 8 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-(2-methoxyanilino)-2-oxoethyl]-propylazanium is sourced from PubChem (CID 11924430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).