4-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylamino]-3-oxopropyl]-6-(2-methoxy-N-sulfinatoanilino)-1-methyl-2-oxobenzo[cd]indole

C41H41N6O9S- — CID 175348917

About 4-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylamino]-3-oxopropyl]-6-(2-methoxy-N-sulfinatoanilino)-1-methyl-2-oxobenzo[cd]indole

4-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylamino]-3-oxopropyl]-6-(2-methoxy-N-sulfinatoanilino)-1-methyl-2-oxobenzo[cd]indole (PubChem CID 175348917) has the molecular formula C41H41N6O9S- and a molecular weight of 793.88 g/mol. Its IUPAC name is 4-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylamino]-3-oxopropyl]-6-(2-methoxy-N-sulfinatoanilino)-1-methyl-2-oxobenzo[cd]indole.

Molecular Properties

• Compound Name: 4-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylamino]-3-oxopropyl]-6-(2-methoxy-N-sulfinatoanilino)-1-methyl-2-oxobenzo[cd]indole
• PubChem CID: 175348917
• Molecular Formula: C41H41N6O9S-
• Molecular Weight: 793.88 g/mol
• Exact Mass: 793.27
• IUPAC Name: 4-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylamino]-3-oxopropyl]-6-(2-methoxy-N-sulfinatoanilino)-1-methyl-2-oxobenzo[cd]indole
• SMILES: COc1ccccc1N(c1ccc2c3c(cc(CCC(=O)NCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc13)C(=O)N2C)S(=O)[O-]
• InChI: InChI=1S/C41H42N6O9S/c1-45-31-16-15-29(47(57(54)55)30-12-5-6-13-33(30)56-2)26-22-24(23-27(36(26)31)39(45)51)14-18-34(48)43-21-8-4-3-7-20-42-28-11-9-10-25-37(28)41(53)46(40(25)52)32-17-19-35(49)44-38(32)50/h5-6,9-13,15-16,22-23,32,42H,3-4,7-8,14,17-21H2,1-2H3,(H,43,48)(H,54,55)(H,44,49,50)/p-1
• InChIKey: RXACMEAISIHQOI-UHFFFAOYSA-M
• XLogP: 4.49
• TPSA: 197.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	793.88
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylamino]-3-oxopropyl]-6-(2-methoxy-N-sulfinatoanilino)-1-methyl-2-oxobenzo[cd]indole?

The IUPAC name of 4-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylamino]-3-oxopropyl]-6-(2-methoxy-N-sulfinatoanilino)-1-methyl-2-oxobenzo[cd]indole (CID 175348917) is 4-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylamino]-3-oxopropyl]-6-(2-methoxy-N-sulfinatoanilino)-1-methyl-2-oxobenzo[cd]indole.

What is the SMILES notation for 4-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylamino]-3-oxopropyl]-6-(2-methoxy-N-sulfinatoanilino)-1-methyl-2-oxobenzo[cd]indole?

The canonical SMILES for 4-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylamino]-3-oxopropyl]-6-(2-methoxy-N-sulfinatoanilino)-1-methyl-2-oxobenzo[cd]indole is COc1ccccc1N(c1ccc2c3c(cc(CCC(=O)NCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc13)C(=O)N2C)S(=O)[O-].

What is the InChIKey of 4-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylamino]-3-oxopropyl]-6-(2-methoxy-N-sulfinatoanilino)-1-methyl-2-oxobenzo[cd]indole?

The InChIKey is RXACMEAISIHQOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H42N6O9S/c1-45-31-16-15-29(47(57(54)55)30-12-5-6-13-33(30)56-2)26-22-24(23-27(36(26)31)39(45)51)14-18-34(48)43-21-8-4-3-7-20-42-28-11-9-10-25-37(28)41(53)46(40(25)52)32-17-19-35(49)44-38(32)50/h5-6,9-13,15-16,22-23,32,42H,3-4,7-8,14,17-21H2,1-2H3,(H,43,48)(H,54,55)(H,44,49,50)/p-1.

What are the key properties of 4-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylamino]-3-oxopropyl]-6-(2-methoxy-N-sulfinatoanilino)-1-methyl-2-oxobenzo[cd]indole?

4-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylamino]-3-oxopropyl]-6-(2-methoxy-N-sulfinatoanilino)-1-methyl-2-oxobenzo[cd]indole has a molecular weight of 793.88 g/mol, XLogP of 4.49, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylamino]-3-oxopropyl]-6-(2-methoxy-N-sulfinatoanilino)-1-methyl-2-oxobenzo[cd]indole is sourced from PubChem (CID 175348917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).