4-(4-methylpiperidin-1-yl)-3-nitro-N-[4-(3-oxo-1H-isoindol-2-yl)phenyl]benzamide

C27H26N4O4 — CID 54858336

About 4-(4-methylpiperidin-1-yl)-3-nitro-N-[4-(3-oxo-1H-isoindol-2-yl)phenyl]benzamide

4-(4-methylpiperidin-1-yl)-3-nitro-N-[4-(3-oxo-1H-isoindol-2-yl)phenyl]benzamide (PubChem CID 54858336) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 4-(4-methylpiperidin-1-yl)-3-nitro-N-[4-(3-oxo-1H-isoindol-2-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-(4-methylpiperidin-1-yl)-3-nitro-N-[4-(3-oxo-1H-isoindol-2-yl)phenyl]benzamide
• PubChem CID: 54858336
• Molecular Formula: C27H26N4O4
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.20
• IUPAC Name: 4-(4-methylpiperidin-1-yl)-3-nitro-N-[4-(3-oxo-1H-isoindol-2-yl)phenyl]benzamide
• SMILES: CC1CCN(c2ccc(C(=O)Nc3ccc(N4Cc5ccccc5C4=O)cc3)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C27H26N4O4/c1-18-12-14-29(15-13-18)24-11-6-19(16-25(24)31(34)35)26(32)28-21-7-9-22(10-8-21)30-17-20-4-2-3-5-23(20)27(30)33/h2-11,16,18H,12-15,17H2,1H3,(H,28,32)
• InChIKey: JHSYJEYFRIHODA-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 95.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperidin-1-yl)-3-nitro-N-[4-(3-oxo-1H-isoindol-2-yl)phenyl]benzamide?

The IUPAC name of 4-(4-methylpiperidin-1-yl)-3-nitro-N-[4-(3-oxo-1H-isoindol-2-yl)phenyl]benzamide (CID 54858336) is 4-(4-methylpiperidin-1-yl)-3-nitro-N-[4-(3-oxo-1H-isoindol-2-yl)phenyl]benzamide.

What is the SMILES notation for 4-(4-methylpiperidin-1-yl)-3-nitro-N-[4-(3-oxo-1H-isoindol-2-yl)phenyl]benzamide?

The canonical SMILES for 4-(4-methylpiperidin-1-yl)-3-nitro-N-[4-(3-oxo-1H-isoindol-2-yl)phenyl]benzamide is CC1CCN(c2ccc(C(=O)Nc3ccc(N4Cc5ccccc5C4=O)cc3)cc2[N+](=O)[O-])CC1.

What is the InChIKey of 4-(4-methylpiperidin-1-yl)-3-nitro-N-[4-(3-oxo-1H-isoindol-2-yl)phenyl]benzamide?

The InChIKey is JHSYJEYFRIHODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-18-12-14-29(15-13-18)24-11-6-19(16-25(24)31(34)35)26(32)28-21-7-9-22(10-8-21)30-17-20-4-2-3-5-23(20)27(30)33/h2-11,16,18H,12-15,17H2,1H3,(H,28,32).

What are the key properties of 4-(4-methylpiperidin-1-yl)-3-nitro-N-[4-(3-oxo-1H-isoindol-2-yl)phenyl]benzamide?

4-(4-methylpiperidin-1-yl)-3-nitro-N-[4-(3-oxo-1H-isoindol-2-yl)phenyl]benzamide has a molecular weight of 470.53 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylpiperidin-1-yl)-3-nitro-N-[4-(3-oxo-1H-isoindol-2-yl)phenyl]benzamide is sourced from PubChem (CID 54858336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).