2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-N-[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]benzamide

C44H49N5O7 — CID 18791525

About 2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-N-[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]benzamide

2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-N-[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]benzamide (PubChem CID 18791525) has the molecular formula C44H49N5O7 and a molecular weight of 759.90 g/mol. Its IUPAC name is 2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-N-[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-N-[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]benzamide
• PubChem CID: 18791525
• Molecular Formula: C44H49N5O7
• Molecular Weight: 759.90 g/mol
• Exact Mass: 759.36
• IUPAC Name: 2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-N-[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]benzamide
• SMILES: CN1CCN(C(=O)CCCCCOc2ccccc2N(C)C(=O)c2ccc(NC(=O)c3ccccc3OCCCCN3C(=O)c4ccccc4C3=O)cc2)CC1
• InChI: InChI=1S/C44H49N5O7/c1-46-26-28-48(29-27-46)40(50)20-4-3-12-30-56-39-19-10-8-17-37(39)47(2)42(52)32-21-23-33(24-22-32)45-41(51)36-16-7-9-18-38(36)55-31-13-11-25-49-43(53)34-14-5-6-15-35(34)44(49)54/h5-10,14-19,21-24H,3-4,11-13,20,25-31H2,1-2H3,(H,45,51)
• InChIKey: MUYDHIBUKPRFTM-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 128.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.90
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-N-[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]benzamide?

The IUPAC name of 2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-N-[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]benzamide (CID 18791525) is 2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-N-[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]benzamide.

What is the SMILES notation for 2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-N-[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]benzamide?

The canonical SMILES for 2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-N-[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]benzamide is CN1CCN(C(=O)CCCCCOc2ccccc2N(C)C(=O)c2ccc(NC(=O)c3ccccc3OCCCCN3C(=O)c4ccccc4C3=O)cc2)CC1.

What is the InChIKey of 2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-N-[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]benzamide?

The InChIKey is MUYDHIBUKPRFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N5O7/c1-46-26-28-48(29-27-46)40(50)20-4-3-12-30-56-39-19-10-8-17-37(39)47(2)42(52)32-21-23-33(24-22-32)45-41(51)36-16-7-9-18-38(36)55-31-13-11-25-49-43(53)34-14-5-6-15-35(34)44(49)54/h5-10,14-19,21-24H,3-4,11-13,20,25-31H2,1-2H3,(H,45,51).

What are the key properties of 2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-N-[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]benzamide?

2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-N-[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]benzamide has a molecular weight of 759.90 g/mol, XLogP of 6.38, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-N-[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 18791525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).