2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide

C₂₈H₂₆N₄O₄ — CID 118569698

About 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide

2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 118569698) has the molecular formula C₂₈H₂₆N₄O₄ and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide
• PubChem CID: 118569698
• Molecular Formula: C₂₈H₂₆N₄O₄
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.20
• IUPAC Name: 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide
• SMILES: Cc1ccc(NC(=O)c2cc(N3C(=O)c4ccc(C(N)=O)cc4C3=O)ccc2N2CCCCC2)cc1
• InChI: InChI=1S/C28H26N4O4/c1-17-5-8-19(9-6-17)30-26(34)23-16-20(10-12-24(23)31-13-3-2-4-14-31)32-27(35)21-11-7-18(25(29)33)15-22(21)28(32)36/h5-12,15-16H,2-4,13-14H2,1H3,(H2,29,33)(H,30,34)
• InChIKey: IQBHBIPSWYVBFD-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 112.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide?

The IUPAC name of 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide (CID 118569698) is 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide.

What is the SMILES notation for 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide?

The canonical SMILES for 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide is Cc1ccc(NC(=O)c2cc(N3C(=O)c4ccc(C(N)=O)cc4C3=O)ccc2N2CCCCC2)cc1.

What is the InChIKey of 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide?

The InChIKey is IQBHBIPSWYVBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-17-5-8-19(9-6-17)30-26(34)23-16-20(10-12-24(23)31-13-3-2-4-14-31)32-27(35)21-11-7-18(25(29)33)15-22(21)28(32)36/h5-12,15-16H,2-4,13-14H2,1H3,(H2,29,33)(H,30,34).

What are the key properties of 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide?

2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 482.54 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 118569698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118569698 — identifiers, structure, computed properties (public domain)

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