4-anilino-6-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decylamino]-N-methylquinoline-3-carboxamide

C42H47N7O7 — CID 156535527

About 4-anilino-6-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decylamino]-N-methylquinoline-3-carboxamide

4-anilino-6-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decylamino]-N-methylquinoline-3-carboxamide (PubChem CID 156535527) has the molecular formula C42H47N7O7 and a molecular weight of 761.88 g/mol. Its IUPAC name is 4-anilino-6-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decylamino]-N-methylquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-anilino-6-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decylamino]-N-methylquinoline-3-carboxamide
• PubChem CID: 156535527
• Molecular Formula: C42H47N7O7
• Molecular Weight: 761.88 g/mol
• Exact Mass: 761.35
• IUPAC Name: 4-anilino-6-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decylamino]-N-methylquinoline-3-carboxamide
• SMILES: CNC(=O)c1cnc2ccc(NCCCCCCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2c1Nc1ccccc1
• InChI: InChI=1S/C42H47N7O7/c1-43-39(52)31-25-46-32-19-18-28(24-30(32)38(31)47-27-14-9-8-10-15-27)44-22-11-6-4-2-3-5-7-12-23-45-36(51)26-56-34-17-13-16-29-37(34)42(55)49(41(29)54)33-20-21-35(50)48-40(33)53/h8-10,13-19,24-25,33,44H,2-7,11-12,20-23,26H2,1H3,(H,43,52)(H,45,51)(H,46,47)(H,48,50,53)
• InChIKey: GNLYFTCYPWUIHT-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 187.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.88
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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 4-anilino-6-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decylamino]-N-methylquinoline-3-carboxamide?

The IUPAC name of 4-anilino-6-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decylamino]-N-methylquinoline-3-carboxamide (CID 156535527) is 4-anilino-6-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decylamino]-N-methylquinoline-3-carboxamide.

What is the SMILES notation for 4-anilino-6-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decylamino]-N-methylquinoline-3-carboxamide?

The canonical SMILES for 4-anilino-6-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decylamino]-N-methylquinoline-3-carboxamide is CNC(=O)c1cnc2ccc(NCCCCCCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2c1Nc1ccccc1.

What is the InChIKey of 4-anilino-6-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decylamino]-N-methylquinoline-3-carboxamide?

The InChIKey is GNLYFTCYPWUIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N7O7/c1-43-39(52)31-25-46-32-19-18-28(24-30(32)38(31)47-27-14-9-8-10-15-27)44-22-11-6-4-2-3-5-7-12-23-45-36(51)26-56-34-17-13-16-29-37(34)42(55)49(41(29)54)33-20-21-35(50)48-40(33)53/h8-10,13-19,24-25,33,44H,2-7,11-12,20-23,26H2,1H3,(H,43,52)(H,45,51)(H,46,47)(H,48,50,53).

What are the key properties of 4-anilino-6-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decylamino]-N-methylquinoline-3-carboxamide?

4-anilino-6-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decylamino]-N-methylquinoline-3-carboxamide has a molecular weight of 761.88 g/mol, XLogP of 5.47, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-anilino-6-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decylamino]-N-methylquinoline-3-carboxamide is sourced from PubChem (CID 156535527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).