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

C43H47N5O7 — CID 18791317

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

2-[[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzoyl]amino]-N-methyl-N-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide (PubChem CID 18791317) has the molecular formula C43H47N5O7 and a molecular weight of 745.88 g/mol. Its IUPAC name is 2-[[4-[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-[[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzoyl]amino]-N-methyl-N-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide
• PubChem CID: 18791317
• Molecular Formula: C43H47N5O7
• Molecular Weight: 745.88 g/mol
• Exact Mass: 745.35
• IUPAC Name: 2-[[4-[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)c2ccccc2NC(=O)c2ccc(OCCCN3C(=O)c4ccccc4C3=O)cc2)CC1
• InChI: InChI=1S/C43H47N5O7/c1-45-25-27-47(28-26-45)39(49)19-4-3-11-29-55-38-18-10-9-17-37(38)46(2)41(51)35-15-7-8-16-36(35)44-40(50)31-20-22-32(23-21-31)54-30-12-24-48-42(52)33-13-5-6-14-34(33)43(48)53/h5-10,13-18,20-23H,3-4,11-12,19,24-30H2,1-2H3,(H,44,50)
• InChIKey: KVFBUEASAFGRBI-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 128.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.88
LogP ≤ 5	5.99
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-[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-[[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzoyl]amino]-N-methyl-N-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide (CID 18791317) is 2-[[4-[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-[[4-[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-[[4-[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)c2ccccc2NC(=O)c2ccc(OCCCN3C(=O)c4ccccc4C3=O)cc2)CC1.

What is the InChIKey of 2-[[4-[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 KVFBUEASAFGRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47N5O7/c1-45-25-27-47(28-26-45)39(49)19-4-3-11-29-55-38-18-10-9-17-37(38)46(2)41(51)35-15-7-8-16-36(35)44-40(50)31-20-22-32(23-21-31)54-30-12-24-48-42(52)33-13-5-6-14-34(33)43(48)53/h5-10,13-18,20-23H,3-4,11-12,19,24-30H2,1-2H3,(H,44,50).

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

2-[[4-[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 745.88 g/mol, XLogP of 5.99, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[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 18791317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).