4-anilino-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide

C45H46N6O5 — CID 149051432

About 4-anilino-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide

4-anilino-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide (PubChem CID 149051432) has the molecular formula C45H46N6O5 and a molecular weight of 750.90 g/mol. Its IUPAC name is 4-anilino-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-anilino-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide
• PubChem CID: 149051432
• Molecular Formula: C45H46N6O5
• Molecular Weight: 750.90 g/mol
• Exact Mass: 750.35
• IUPAC Name: 4-anilino-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide
• SMILES: CNC(=O)c1cnc2ccc(-c3ccc(C(=O)NCCCCCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)cc2c1Nc1ccccc1
• InChI: InChI=1S/C45H46N6O5/c1-46-43(54)36-27-48-38-22-21-32(26-35(38)41(36)49-33-14-8-6-9-15-33)29-17-19-31(20-18-29)42(53)47-25-10-5-3-2-4-7-12-30-13-11-16-34-37(30)28-51(45(34)56)39-23-24-40(52)50-44(39)55/h6,8-9,11,13-22,26-27,39H,2-5,7,10,12,23-25,28H2,1H3,(H,46,54)(H,47,53)(H,48,49)(H,50,52,55)
• InChIKey: QJWZVQVJWHXFRH-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 149.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.90
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide?

The IUPAC name of 4-anilino-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide (CID 149051432) is 4-anilino-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide.

What is the SMILES notation for 4-anilino-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide?

The canonical SMILES for 4-anilino-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide is CNC(=O)c1cnc2ccc(-c3ccc(C(=O)NCCCCCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)cc2c1Nc1ccccc1.

What is the InChIKey of 4-anilino-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide?

The InChIKey is QJWZVQVJWHXFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N6O5/c1-46-43(54)36-27-48-38-22-21-32(26-35(38)41(36)49-33-14-8-6-9-15-33)29-17-19-31(20-18-29)42(53)47-25-10-5-3-2-4-7-12-30-13-11-16-34-37(30)28-51(45(34)56)39-23-24-40(52)50-44(39)55/h6,8-9,11,13-22,26-27,39H,2-5,7,10,12,23-25,28H2,1H3,(H,46,54)(H,47,53)(H,48,49)(H,50,52,55).

What are the key properties of 4-anilino-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide?

4-anilino-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide has a molecular weight of 750.90 g/mol, XLogP of 7.08, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-anilino-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide is sourced from PubChem (CID 149051432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).