2-chloro-4-[[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzoyl]amino]-N-methyl-N-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide

C43H46ClN5O7 — CID 54049840

About 2-chloro-4-[[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzoyl]amino]-N-methyl-N-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide

2-chloro-4-[[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzoyl]amino]-N-methyl-N-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide (PubChem CID 54049840) has the molecular formula C43H46ClN5O7 and a molecular weight of 780.32 g/mol. Its IUPAC name is 2-chloro-4-[[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzoyl]amino]-N-methyl-N-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzoyl]amino]-N-methyl-N-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide
• PubChem CID: 54049840
• Molecular Formula: C43H46ClN5O7
• Molecular Weight: 780.32 g/mol
• Exact Mass: 779.31
• IUPAC Name: 2-chloro-4-[[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzoyl]amino]-N-methyl-N-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide
• SMILES: CN1CCN(C(=O)CCCCCOc2ccccc2N(C)C(=O)c2ccc(NC(=O)c3ccccc3OCCCN3C(=O)c4ccccc4C3=O)cc2Cl)CC1
• InChI: InChI=1S/C43H46ClN5O7/c1-46-23-25-48(26-24-46)39(50)19-4-3-11-27-56-38-18-10-8-16-36(38)47(2)41(52)33-21-20-30(29-35(33)44)45-40(51)34-15-7-9-17-37(34)55-28-12-22-49-42(53)31-13-5-6-14-32(31)43(49)54/h5-10,13-18,20-21,29H,3-4,11-12,19,22-28H2,1-2H3,(H,45,51)
• InChIKey: LSCQTZDELKUHGL-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 128.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.32
LogP ≤ 5	6.65
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-chloro-4-[[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzoyl]amino]-N-methyl-N-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide?

The IUPAC name of 2-chloro-4-[[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzoyl]amino]-N-methyl-N-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide (CID 54049840) is 2-chloro-4-[[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzoyl]amino]-N-methyl-N-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide.

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

The canonical SMILES for 2-chloro-4-[[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzoyl]amino]-N-methyl-N-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide is CN1CCN(C(=O)CCCCCOc2ccccc2N(C)C(=O)c2ccc(NC(=O)c3ccccc3OCCCN3C(=O)c4ccccc4C3=O)cc2Cl)CC1.

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

The InChIKey is LSCQTZDELKUHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46ClN5O7/c1-46-23-25-48(26-24-46)39(50)19-4-3-11-27-56-38-18-10-8-16-36(38)47(2)41(52)33-21-20-30(29-35(33)44)45-40(51)34-15-7-9-17-37(34)55-28-12-22-49-42(53)31-13-5-6-14-32(31)43(49)54/h5-10,13-18,20-21,29H,3-4,11-12,19,22-28H2,1-2H3,(H,45,51).

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

2-chloro-4-[[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzoyl]amino]-N-methyl-N-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide has a molecular weight of 780.32 g/mol, XLogP of 6.65, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzoyl]amino]-N-methyl-N-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide is sourced from PubChem (CID 54049840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).