4-anilino-6-[4-[4-[[2-[[(1Z)-1-[(4E)-1-(2,6-dioxopiperidin-3-yl)-2,5-dioxo-4-prop-2-enylidenepyrrolidin-3-ylidene]ethyl]-methylamino]acetyl]amino]butylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide

C45H46N8O7 — CID 156547262

About 4-anilino-6-[4-[4-[[2-[[(1Z)-1-[(4E)-1-(2,6-dioxopiperidin-3-yl)-2,5-dioxo-4-prop-2-enylidenepyrrolidin-3-ylidene]ethyl]-methylamino]acetyl]amino]butylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide

4-anilino-6-[4-[4-[[2-[[(1Z)-1-[(4E)-1-(2,6-dioxopiperidin-3-yl)-2,5-dioxo-4-prop-2-enylidenepyrrolidin-3-ylidene]ethyl]-methylamino]acetyl]amino]butylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide (PubChem CID 156547262) has the molecular formula C45H46N8O7 and a molecular weight of 810.91 g/mol. Its IUPAC name is 4-anilino-6-[4-[4-[[2-[[(1Z)-1-[(4E)-1-(2,6-dioxopiperidin-3-yl)-2,5-dioxo-4-prop-2-enylidenepyrrolidin-3-ylidene]ethyl]-methylamino]acetyl]amino]butylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-anilino-6-[4-[4-[[2-[[(1Z)-1-[(4E)-1-(2,6-dioxopiperidin-3-yl)-2,5-dioxo-4-prop-2-enylidenepyrrolidin-3-ylidene]ethyl]-methylamino]acetyl]amino]butylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide
• PubChem CID: 156547262
• Molecular Formula: C45H46N8O7
• Molecular Weight: 810.91 g/mol
• Exact Mass: 810.35
• IUPAC Name: 4-anilino-6-[4-[4-[[2-[[(1Z)-1-[(4E)-1-(2,6-dioxopiperidin-3-yl)-2,5-dioxo-4-prop-2-enylidenepyrrolidin-3-ylidene]ethyl]-methylamino]acetyl]amino]butylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide
• SMILES: C=C/C=C1/C(=O)N(C2CCC(=O)NC2=O)C(=O)/C1=C(/C)N(C)CC(=O)NCCCCNC(=O)c1ccc(-c2ccc3ncc(C(=O)NC)c(Nc4ccccc4)c3c2)cc1
• InChI: InChI=1S/C45H46N8O7/c1-5-11-32-39(45(60)53(44(32)59)36-20-21-37(54)51-43(36)58)27(2)52(4)26-38(55)47-22-9-10-23-48-41(56)29-16-14-28(15-17-29)30-18-19-35-33(24-30)40(34(25-49-35)42(57)46-3)50-31-12-7-6-8-13-31/h5-8,11-19,24-25,36H,1,9-10,20-23,26H2,2-4H3,(H,46,57)(H,47,55)(H,48,56)(H,49,50)(H,51,54,58)/b32-11+,39-27-
• InChIKey: CHADLAMEECQYFP-HOPFKHAYSA-N
• XLogP: 4.12
• TPSA: 199.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	810.91
LogP ≤ 5	4.12
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-anilino-6-[4-[4-[[2-[[(1Z)-1-[(4E)-1-(2,6-dioxopiperidin-3-yl)-2,5-dioxo-4-prop-2-enylidenepyrrolidin-3-ylidene]ethyl]-methylamino]acetyl]amino]butylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide?

The IUPAC name of 4-anilino-6-[4-[4-[[2-[[(1Z)-1-[(4E)-1-(2,6-dioxopiperidin-3-yl)-2,5-dioxo-4-prop-2-enylidenepyrrolidin-3-ylidene]ethyl]-methylamino]acetyl]amino]butylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide (CID 156547262) is 4-anilino-6-[4-[4-[[2-[[(1Z)-1-[(4E)-1-(2,6-dioxopiperidin-3-yl)-2,5-dioxo-4-prop-2-enylidenepyrrolidin-3-ylidene]ethyl]-methylamino]acetyl]amino]butylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide.

What is the SMILES notation for 4-anilino-6-[4-[4-[[2-[[(1Z)-1-[(4E)-1-(2,6-dioxopiperidin-3-yl)-2,5-dioxo-4-prop-2-enylidenepyrrolidin-3-ylidene]ethyl]-methylamino]acetyl]amino]butylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide?

The canonical SMILES for 4-anilino-6-[4-[4-[[2-[[(1Z)-1-[(4E)-1-(2,6-dioxopiperidin-3-yl)-2,5-dioxo-4-prop-2-enylidenepyrrolidin-3-ylidene]ethyl]-methylamino]acetyl]amino]butylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide is C=C/C=C1/C(=O)N(C2CCC(=O)NC2=O)C(=O)/C1=C(/C)N(C)CC(=O)NCCCCNC(=O)c1ccc(-c2ccc3ncc(C(=O)NC)c(Nc4ccccc4)c3c2)cc1.

What is the InChIKey of 4-anilino-6-[4-[4-[[2-[[(1Z)-1-[(4E)-1-(2,6-dioxopiperidin-3-yl)-2,5-dioxo-4-prop-2-enylidenepyrrolidin-3-ylidene]ethyl]-methylamino]acetyl]amino]butylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide?

The InChIKey is CHADLAMEECQYFP-HOPFKHAYSA-N. The full InChI is InChI=1S/C45H46N8O7/c1-5-11-32-39(45(60)53(44(32)59)36-20-21-37(54)51-43(36)58)27(2)52(4)26-38(55)47-22-9-10-23-48-41(56)29-16-14-28(15-17-29)30-18-19-35-33(24-30)40(34(25-49-35)42(57)46-3)50-31-12-7-6-8-13-31/h5-8,11-19,24-25,36H,1,9-10,20-23,26H2,2-4H3,(H,46,57)(H,47,55)(H,48,56)(H,49,50)(H,51,54,58)/b32-11+,39-27-.

What are the key properties of 4-anilino-6-[4-[4-[[2-[[(1Z)-1-[(4E)-1-(2,6-dioxopiperidin-3-yl)-2,5-dioxo-4-prop-2-enylidenepyrrolidin-3-ylidene]ethyl]-methylamino]acetyl]amino]butylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide?

4-anilino-6-[4-[4-[[2-[[(1Z)-1-[(4E)-1-(2,6-dioxopiperidin-3-yl)-2,5-dioxo-4-prop-2-enylidenepyrrolidin-3-ylidene]ethyl]-methylamino]acetyl]amino]butylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide has a molecular weight of 810.91 g/mol, XLogP of 4.12, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-anilino-6-[4-[4-[[2-[[(1Z)-1-[(4E)-1-(2,6-dioxopiperidin-3-yl)-2,5-dioxo-4-prop-2-enylidenepyrrolidin-3-ylidene]ethyl]-methylamino]acetyl]amino]butylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide is sourced from PubChem (CID 156547262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).