4-anilino-6-[4-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-methylphenyl]-N-methylquinoline-3-carboxamide

C45H43N7O7 — CID 160671525

About 4-anilino-6-[4-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-methylphenyl]-N-methylquinoline-3-carboxamide

4-anilino-6-[4-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-methylphenyl]-N-methylquinoline-3-carboxamide (PubChem CID 160671525) has the molecular formula C45H43N7O7 and a molecular weight of 793.88 g/mol. Its IUPAC name is 4-anilino-6-[4-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-methylphenyl]-N-methylquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-anilino-6-[4-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-methylphenyl]-N-methylquinoline-3-carboxamide
• PubChem CID: 160671525
• Molecular Formula: C45H43N7O7
• Molecular Weight: 793.88 g/mol
• Exact Mass: 793.32
• IUPAC Name: 4-anilino-6-[4-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-methylphenyl]-N-methylquinoline-3-carboxamide
• SMILES: CNC(=O)c1cnc2ccc(-c3ccc(C(=O)NCCCCCC(=O)CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c(C)c3)cc2c1Nc1ccccc1
• InChI: InChI=1S/C45H43N7O7/c1-26-22-27(28-16-18-35-33(23-28)40(34(25-49-35)41(55)46-2)50-29-10-5-3-6-11-29)15-17-31(26)42(56)47-21-8-4-7-12-30(53)24-48-36-14-9-13-32-39(36)45(59)52(44(32)58)37-19-20-38(54)51-43(37)57/h3,5-6,9-11,13-18,22-23,25,37,48H,4,7-8,12,19-21,24H2,1-2H3,(H,46,55)(H,47,56)(H,49,50)(H,51,54,57)
• InChIKey: TYAINEKAOKBZRR-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 195.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.88
LogP ≤ 5	5.69
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-[4-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-methylphenyl]-N-methylquinoline-3-carboxamide?

The IUPAC name of 4-anilino-6-[4-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-methylphenyl]-N-methylquinoline-3-carboxamide (CID 160671525) is 4-anilino-6-[4-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-methylphenyl]-N-methylquinoline-3-carboxamide.

What is the SMILES notation for 4-anilino-6-[4-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-methylphenyl]-N-methylquinoline-3-carboxamide?

The canonical SMILES for 4-anilino-6-[4-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-methylphenyl]-N-methylquinoline-3-carboxamide is CNC(=O)c1cnc2ccc(-c3ccc(C(=O)NCCCCCC(=O)CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c(C)c3)cc2c1Nc1ccccc1.

What is the InChIKey of 4-anilino-6-[4-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-methylphenyl]-N-methylquinoline-3-carboxamide?

The InChIKey is TYAINEKAOKBZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43N7O7/c1-26-22-27(28-16-18-35-33(23-28)40(34(25-49-35)41(55)46-2)50-29-10-5-3-6-11-29)15-17-31(26)42(56)47-21-8-4-7-12-30(53)24-48-36-14-9-13-32-39(36)45(59)52(44(32)58)37-19-20-38(54)51-43(37)57/h3,5-6,9-11,13-18,22-23,25,37,48H,4,7-8,12,19-21,24H2,1-2H3,(H,46,55)(H,47,56)(H,49,50)(H,51,54,57).

What are the key properties of 4-anilino-6-[4-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-methylphenyl]-N-methylquinoline-3-carboxamide?

4-anilino-6-[4-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-methylphenyl]-N-methylquinoline-3-carboxamide has a molecular weight of 793.88 g/mol, XLogP of 5.69, 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-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-methylphenyl]-N-methylquinoline-3-carboxamide is sourced from PubChem (CID 160671525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).