2-[4-[benzyl(2-phenylethyl)amino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C30H31N3O4 — CID 46374463

About 2-[4-[benzyl(2-phenylethyl)amino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[4-[benzyl(2-phenylethyl)amino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 46374463) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-[4-[benzyl(2-phenylethyl)amino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[benzyl(2-phenylethyl)amino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• PubChem CID: 46374463
• Molecular Formula: C30H31N3O4
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.23
• IUPAC Name: 2-[4-[benzyl(2-phenylethyl)amino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• SMILES: CC1CCC2C(=O)N(c3ccc(N(CCc4ccccc4)Cc4ccccc4)c([N+](=O)[O-])c3)C(=O)C2C1
• InChI: InChI=1S/C30H31N3O4/c1-21-12-14-25-26(18-21)30(35)32(29(25)34)24-13-15-27(28(19-24)33(36)37)31(20-23-10-6-3-7-11-23)17-16-22-8-4-2-5-9-22/h2-11,13,15,19,21,25-26H,12,14,16-18,20H2,1H3
• InChIKey: HWTGULARZMMZMJ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 83.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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 2-[4-[benzyl(2-phenylethyl)amino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The IUPAC name of 2-[4-[benzyl(2-phenylethyl)amino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 46374463) is 2-[4-[benzyl(2-phenylethyl)amino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

What is the SMILES notation for 2-[4-[benzyl(2-phenylethyl)amino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The canonical SMILES for 2-[4-[benzyl(2-phenylethyl)amino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC1CCC2C(=O)N(c3ccc(N(CCc4ccccc4)Cc4ccccc4)c([N+](=O)[O-])c3)C(=O)C2C1.

What is the InChIKey of 2-[4-[benzyl(2-phenylethyl)amino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The InChIKey is HWTGULARZMMZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-21-12-14-25-26(18-21)30(35)32(29(25)34)24-13-15-27(28(19-24)33(36)37)31(20-23-10-6-3-7-11-23)17-16-22-8-4-2-5-9-22/h2-11,13,15,19,21,25-26H,12,14,16-18,20H2,1H3.

What are the key properties of 2-[4-[benzyl(2-phenylethyl)amino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

2-[4-[benzyl(2-phenylethyl)amino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 497.60 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[benzyl(2-phenylethyl)amino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 46374463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).