6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-5-iodo-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]phenyl]-4-(pyridin-3-ylamino)quinoline-3-carboxamide

C41H35IN8O8 — CID 156579384

About 6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-5-iodo-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]phenyl]-4-(pyridin-3-ylamino)quinoline-3-carboxamide

6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-5-iodo-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]phenyl]-4-(pyridin-3-ylamino)quinoline-3-carboxamide (PubChem CID 156579384) has the molecular formula C41H35IN8O8 and a molecular weight of 894.68 g/mol. Its IUPAC name is 6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-5-iodo-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]phenyl]-4-(pyridin-3-ylamino)quinoline-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-5-iodo-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]phenyl]-4-(pyridin-3-ylamino)quinoline-3-carboxamide
• PubChem CID: 156579384
• Molecular Formula: C41H35IN8O8
• Molecular Weight: 894.68 g/mol
• Exact Mass: 894.16
• IUPAC Name: 6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-5-iodo-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]phenyl]-4-(pyridin-3-ylamino)quinoline-3-carboxamide
• SMILES: NC(=O)c1cnc2ccc(-c3ccc(C(=O)NCCCCNC(=O)COc4c(I)ccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc2c1Nc1cccnc1
• InChI: InChI=1S/C41H35IN8O8/c42-29-11-10-26-34(41(57)50(40(26)56)31-13-14-32(51)49-39(31)55)36(29)58-21-33(52)45-16-1-2-17-46-38(54)23-7-5-22(6-8-23)24-9-12-30-27(18-24)35(28(20-47-30)37(43)53)48-25-4-3-15-44-19-25/h3-12,15,18-20,31H,1-2,13-14,16-17,21H2,(H2,43,53)(H,45,52)(H,46,54)(H,47,48)(H,49,51,55)
• InChIKey: AUILSYAZLJTMAS-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 231.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.68
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-5-iodo-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]phenyl]-4-(pyridin-3-ylamino)quinoline-3-carboxamide?

The IUPAC name of 6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-5-iodo-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]phenyl]-4-(pyridin-3-ylamino)quinoline-3-carboxamide (CID 156579384) is 6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-5-iodo-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]phenyl]-4-(pyridin-3-ylamino)quinoline-3-carboxamide.

What is the SMILES notation for 6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-5-iodo-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]phenyl]-4-(pyridin-3-ylamino)quinoline-3-carboxamide?

The canonical SMILES for 6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-5-iodo-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]phenyl]-4-(pyridin-3-ylamino)quinoline-3-carboxamide is NC(=O)c1cnc2ccc(-c3ccc(C(=O)NCCCCNC(=O)COc4c(I)ccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc2c1Nc1cccnc1.

What is the InChIKey of 6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-5-iodo-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]phenyl]-4-(pyridin-3-ylamino)quinoline-3-carboxamide?

The InChIKey is AUILSYAZLJTMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35IN8O8/c42-29-11-10-26-34(41(57)50(40(26)56)31-13-14-32(51)49-39(31)55)36(29)58-21-33(52)45-16-1-2-17-46-38(54)23-7-5-22(6-8-23)24-9-12-30-27(18-24)35(28(20-47-30)37(43)53)48-25-4-3-15-44-19-25/h3-12,15,18-20,31H,1-2,13-14,16-17,21H2,(H2,43,53)(H,45,52)(H,46,54)(H,47,48)(H,49,51,55).

What are the key properties of 6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-5-iodo-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]phenyl]-4-(pyridin-3-ylamino)quinoline-3-carboxamide?

6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-5-iodo-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]phenyl]-4-(pyridin-3-ylamino)quinoline-3-carboxamide has a molecular weight of 894.68 g/mol, XLogP of 3.85, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-5-iodo-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]phenyl]-4-(pyridin-3-ylamino)quinoline-3-carboxamide is sourced from PubChem (CID 156579384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).