[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl] 3-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]propanoate

C41H41Cl2N7O8 — CID 175470310

About [2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl] 3-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]propanoate

[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl] 3-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]propanoate (PubChem CID 175470310) has the molecular formula C41H41Cl2N7O8 and a molecular weight of 830.73 g/mol. Its IUPAC name is [2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl] 3-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: [2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl] 3-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]propanoate
• PubChem CID: 175470310
• Molecular Formula: C41H41Cl2N7O8
• Molecular Weight: 830.73 g/mol
• Exact Mass: 829.24
• IUPAC Name: [2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl] 3-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]propanoate
• SMILES: COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(CCC(=O)Oc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)c(OC)cc23)c(Cl)cc1Cl
• InChI: InChI=1S/C41H41Cl2N7O8/c1-55-34-20-31(28(42)18-29(34)43)46-39-24(21-44)22-45-30-19-36(35(56-2)17-26(30)39)57-16-4-10-48-12-14-49(15-13-48)11-9-38(52)58-33-6-3-5-25-27(33)23-50(41(25)54)32-7-8-37(51)47-40(32)53/h3,5-6,17-20,22,32H,4,7-16,23H2,1-2H3,(H,45,46)(H,47,51,53)
• InChIKey: MBPNNVAEYXSACT-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 175.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.73
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl] 3-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]propanoate?

The IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl] 3-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]propanoate (CID 175470310) is [2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl] 3-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]propanoate.

What is the SMILES notation for [2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl] 3-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]propanoate?

The canonical SMILES for [2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl] 3-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]propanoate is COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(CCC(=O)Oc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)c(OC)cc23)c(Cl)cc1Cl.

What is the InChIKey of [2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl] 3-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]propanoate?

The InChIKey is MBPNNVAEYXSACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41Cl2N7O8/c1-55-34-20-31(28(42)18-29(34)43)46-39-24(21-44)22-45-30-19-36(35(56-2)17-26(30)39)57-16-4-10-48-12-14-49(15-13-48)11-9-38(52)58-33-6-3-5-25-27(33)23-50(41(25)54)32-7-8-37(51)47-40(32)53/h3,5-6,17-20,22,32H,4,7-16,23H2,1-2H3,(H,45,46)(H,47,51,53).

What are the key properties of [2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl] 3-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]propanoate?

[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl] 3-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]propanoate has a molecular weight of 830.73 g/mol, XLogP of 5.32, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl] 3-[4-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 175470310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).