4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide

C25H26N4O6 — CID 92514041

About 4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide

4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide (PubChem CID 92514041) has the molecular formula C25H26N4O6 and a molecular weight of 478.51 g/mol. Its IUPAC name is 4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide.

Molecular Properties

• Compound Name: 4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide
• PubChem CID: 92514041
• Molecular Formula: C25H26N4O6
• Molecular Weight: 478.51 g/mol
• Exact Mass: 478.19
• IUPAC Name: 4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide
• SMILES: COc1ccc(NC(=O)c2ccc(NCCCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C25H26N4O6/c1-35-18-10-8-17(9-11-18)27-23(30)16-7-12-21(22(15-16)29(33)34)26-13-4-14-28-24(31)19-5-2-3-6-20(19)25(28)32/h2-3,7-12,15,19-20,26H,4-6,13-14H2,1H3,(H,27,30)/t19-,20-/m1/s1
• InChIKey: SVCFZQHYTOCZPR-WOJBJXKFSA-N
• XLogP: 3.61
• TPSA: 130.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.51
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide (CID 92514041) is 4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide.

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

The canonical SMILES for 4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide is COc1ccc(NC(=O)c2ccc(NCCCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c([N+](=O)[O-])c2)cc1.

What is the InChIKey of 4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide?

The InChIKey is SVCFZQHYTOCZPR-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H26N4O6/c1-35-18-10-8-17(9-11-18)27-23(30)16-7-12-21(22(15-16)29(33)34)26-13-4-14-28-24(31)19-5-2-3-6-20(19)25(28)32/h2-3,7-12,15,19-20,26H,4-6,13-14H2,1H3,(H,27,30)/t19-,20-/m1/s1.

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

4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide has a molecular weight of 478.51 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide is sourced from PubChem (CID 92514041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).