4-[[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]amino]benzoate

C22H19N2O5- — CID 7549718

IUPAC4-[[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]amino]benzoate
SMILESO=C([O-])c1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)cc1
InChIInChI=1S/C22H20N2O5/c25-19(23-15-10-8-13(9-11-15)22(28)29)14-4-3-5-16(12-14)24-20(26)17-6-1-2-7-18(17)21(24)27/h3-5,8-12,17-18H,1-2,6-7H2,(H,23,25)(H,28,29)/p-1/t17-,18-/m1/s1
InChIKeyCPKQGERHNFBKOU-QZTJIDSGSA-M
MW391.40 g/mol
LogP1.98
Rot. Bonds4

About 4-[[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]amino]benzoate

4-[[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]amino]benzoate (PubChem CID 7549718) has the molecular formula C22H19N2O5- and a molecular weight of 391.40 g/mol. Its IUPAC name is 4-[[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]amino]benzoate.

Molecular Properties

Compound Name4-[[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]amino]benzoate
PubChem CID7549718
Molecular FormulaC22H19N2O5-
Molecular Weight391.40 g/mol
Exact Mass391.13
IUPAC Name4-[[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]amino]benzoate
SMILESO=C([O-])c1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)cc1
InChIInChI=1S/C22H20N2O5/c25-19(23-15-10-8-13(9-11-15)22(28)29)14-4-3-5-16(12-14)24-20(26)17-6-1-2-7-18(17)21(24)27/h3-5,8-12,17-18H,1-2,6-7H2,(H,23,25)(H,28,29)/p-1/t17-,18-/m1/s1
InChIKeyCPKQGERHNFBKOU-QZTJIDSGSA-M
XLogP1.98
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-phenylbenzamide
CID 27903297
N-(4-fluorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
CID 2932824
3-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide
CID 11947267
4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide
CID 51580621
N-(4-chlorophenyl)-3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 11902714
N-(4-bromophenyl)-3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 2178720
3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)benzamide
CID 18555111
N-(4-chlorophenyl)-3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 18555013
N-(4-chlorophenyl)-3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 98258158
N-(3,5-dimethylphenyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
CID 2915239
cyclohexyl 4-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate
CID 19177393
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-iodophenyl)benzamide
CID 2932126

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]amino]benzoate?
The IUPAC name of 4-[[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]amino]benzoate (CID 7549718) is 4-[[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]amino]benzoate.
What is the SMILES notation for 4-[[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]amino]benzoate?
The canonical SMILES for 4-[[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]amino]benzoate is O=C([O-])c1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)cc1.
What is the InChIKey of 4-[[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]amino]benzoate?
The InChIKey is CPKQGERHNFBKOU-QZTJIDSGSA-M. The full InChI is InChI=1S/C22H20N2O5/c25-19(23-15-10-8-13(9-11-15)22(28)29)14-4-3-5-16(12-14)24-20(26)17-6-1-2-7-18(17)21(24)27/h3-5,8-12,17-18H,1-2,6-7H2,(H,23,25)(H,28,29)/p-1/t17-,18-/m1/s1.
What are the key properties of 4-[[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]amino]benzoate?
4-[[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]amino]benzoate has a molecular weight of 391.40 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]amino]benzoate is sourced from PubChem (CID 7549718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).