4-[4-[[4-[5-chloro-4-[[1-methyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C41H44ClN9O7 — CID 167666007

About 4-[4-[[4-[5-chloro-4-[[1-methyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[4-[[4-[5-chloro-4-[[1-methyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167666007) has the molecular formula C41H44ClN9O7 and a molecular weight of 810.31 g/mol. Its IUPAC name is 4-[4-[[4-[5-chloro-4-[[1-methyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[4-[[4-[5-chloro-4-[[1-methyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167666007
• Molecular Formula: C41H44ClN9O7
• Molecular Weight: 810.31 g/mol
• Exact Mass: 809.31
• IUPAC Name: 4-[4-[[4-[5-chloro-4-[[1-methyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CCC(=O)COc1cc2cc(Nc3nc(N4CCN(CC5CCN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)ncc3Cl)ccc2n(C)c1=O
• InChI: InChI=1S/C41H44ClN9O7/c1-3-27(52)23-58-33-20-25-19-26(7-8-30(25)47(2)39(33)56)44-36-29(42)21-43-41(46-36)50-17-15-48(16-18-50)22-24-11-13-49(14-12-24)31-6-4-5-28-35(31)40(57)51(38(28)55)32-9-10-34(53)45-37(32)54/h4-8,19-21,24,32H,3,9-18,22-23H2,1-2H3,(H,43,44,46)(H,45,53,54)
• InChIKey: SQNNHBYFWBNUJZ-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 179.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.31
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[5-chloro-4-[[1-methyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[4-[[4-[5-chloro-4-[[1-methyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167666007) is 4-[4-[[4-[5-chloro-4-[[1-methyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[4-[[4-[5-chloro-4-[[1-methyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[4-[[4-[5-chloro-4-[[1-methyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CCC(=O)COc1cc2cc(Nc3nc(N4CCN(CC5CCN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)ncc3Cl)ccc2n(C)c1=O.

What is the InChIKey of 4-[4-[[4-[5-chloro-4-[[1-methyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is SQNNHBYFWBNUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44ClN9O7/c1-3-27(52)23-58-33-20-25-19-26(7-8-30(25)47(2)39(33)56)44-36-29(42)21-43-41(46-36)50-17-15-48(16-18-50)22-24-11-13-49(14-12-24)31-6-4-5-28-35(31)40(57)51(38(28)55)32-9-10-34(53)45-37(32)54/h4-8,19-21,24,32H,3,9-18,22-23H2,1-2H3,(H,43,44,46)(H,45,53,54).

What are the key properties of 4-[4-[[4-[5-chloro-4-[[1-methyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[4-[[4-[5-chloro-4-[[1-methyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 810.31 g/mol, XLogP of 3.52, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[5-chloro-4-[[1-methyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167666007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).