3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide

C20H22N4O3 — CID 51510547

About 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide

3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide (PubChem CID 51510547) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide
• PubChem CID: 51510547
• Molecular Formula: C20H22N4O3
• Molecular Weight: 366.42 g/mol
• Exact Mass: 366.17
• IUPAC Name: 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide
• SMILES: Cn1c(CNC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)nc2ccccc21
• InChI: InChI=1S/C20H22N4O3/c1-23-16-9-5-4-8-15(16)22-17(23)12-21-18(25)10-11-24-19(26)13-6-2-3-7-14(13)20(24)27/h2-5,8-9,13-14H,6-7,10-12H2,1H3,(H,21,25)/t13-,14-/m1/s1
• InChIKey: LHALDEDLHSCKDI-ZIAGYGMSSA-N
• XLogP: 1.53
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.42
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide?

The IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide (CID 51510547) is 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide.

What is the SMILES notation for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide?

The canonical SMILES for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide is Cn1c(CNC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)nc2ccccc21.

What is the InChIKey of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide?

The InChIKey is LHALDEDLHSCKDI-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-23-16-9-5-4-8-15(16)22-17(23)12-21-18(25)10-11-24-19(26)13-6-2-3-7-14(13)20(24)27/h2-5,8-9,13-14H,6-7,10-12H2,1H3,(H,21,25)/t13-,14-/m1/s1.

What are the key properties of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide?

3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide has a molecular weight of 366.42 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide is sourced from PubChem (CID 51510547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).