4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide

C22H22N2O3 — CID 2180379

IUPAC4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide
SMILESO=C(NCc1ccccc1)c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1
InChIInChI=1S/C22H22N2O3/c25-20(23-14-15-6-2-1-3-7-15)16-10-12-17(13-11-16)24-21(26)18-8-4-5-9-19(18)22(24)27/h1-3,6-7,10-13,18-19H,4-5,8-9,14H2,(H,23,25)/t18-,19-/m1/s1
InChIKeyOETJYRUCVMYPMB-RTBURBONSA-N
MW362.43 g/mol
LogP3.30
Rot. Bonds4

About 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide

4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide (PubChem CID 2180379) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide.

Molecular Properties

Compound Name4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide
PubChem CID2180379
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide
SMILESO=C(NCc1ccccc1)c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1
InChIInChI=1S/C22H22N2O3/c25-20(23-14-15-6-2-1-3-7-15)16-10-12-17(13-11-16)24-21(26)18-8-4-5-9-19(18)22(24)27/h1-3,6-7,10-13,18-19H,4-5,8-9,14H2,(H,23,25)/t18-,19-/m1/s1
InChIKeyOETJYRUCVMYPMB-RTBURBONSA-N
XLogP3.30
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide
CID 2180377
4-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide
CID 7405591
N-benzyl-4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide
CID 53276683
N-benzyl-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzamide
CID 2931769
N-benzyl-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 23314733
4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-phenylbenzamide
CID 27903297
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(pyridin-4-ylmethyl)benzamide
CID 43859543
4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-ethylphenyl)benzamide
CID 51580623
N-benzyl-2-[3-(4-fluorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide
CID 78418497
N-benzyl-4-[4-(benzylcarbamoyl)benzoyl]benzamide
CID 20598592
N-benzyl-4-[(15S,19S)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzamide
CID 2178888
N-benzyl-4-[(15R,19S)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzamide
CID 2178887

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide?
The IUPAC name of 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide (CID 2180379) is 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide.
What is the SMILES notation for 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide?
The canonical SMILES for 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide is O=C(NCc1ccccc1)c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1.
What is the InChIKey of 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide?
The InChIKey is OETJYRUCVMYPMB-RTBURBONSA-N. The full InChI is InChI=1S/C22H22N2O3/c25-20(23-14-15-6-2-1-3-7-15)16-10-12-17(13-11-16)24-21(26)18-8-4-5-9-19(18)22(24)27/h1-3,6-7,10-13,18-19H,4-5,8-9,14H2,(H,23,25)/t18-,19-/m1/s1.
What are the key properties of 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide?
4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide has a molecular weight of 362.43 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide is sourced from PubChem (CID 2180379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).