3-[6-[1-[3-[1-[5-chloro-4-[[2-oxo-3-(2-oxobutoxy)-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]oxycyclobutyl]piperidin-4-yl]-4-fluoro-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C48H56ClFN8O8 — CID 167592598

About 3-[6-[1-[3-[1-[5-chloro-4-[[2-oxo-3-(2-oxobutoxy)-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]oxycyclobutyl]piperidin-4-yl]-4-fluoro-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-[3-[1-[5-chloro-4-[[2-oxo-3-(2-oxobutoxy)-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]oxycyclobutyl]piperidin-4-yl]-4-fluoro-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167592598) has the molecular formula C48H56ClFN8O8 and a molecular weight of 927.47 g/mol. Its IUPAC name is 3-[6-[1-[3-[1-[5-chloro-4-[[2-oxo-3-(2-oxobutoxy)-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]oxycyclobutyl]piperidin-4-yl]-4-fluoro-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[3-[1-[5-chloro-4-[[2-oxo-3-(2-oxobutoxy)-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]oxycyclobutyl]piperidin-4-yl]-4-fluoro-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167592598
• Molecular Formula: C48H56ClFN8O8
• Molecular Weight: 927.47 g/mol
• Exact Mass: 926.39
• IUPAC Name: 3-[6-[1-[3-[1-[5-chloro-4-[[2-oxo-3-(2-oxobutoxy)-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]oxycyclobutyl]piperidin-4-yl]-4-fluoro-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCC(=O)COc1cc2cc(Nc3nc(N4CCC(OC5CC(N6CCC(c7cc(F)c8c(c7OC)CN(C7CCC(=O)NC7=O)C8=O)CC6)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
• InChI: InChI=1S/C48H56ClFN8O8/c1-5-31(59)25-65-40-19-28-18-29(6-7-38(28)58(26(2)3)46(40)62)52-44-36(49)23-51-48(54-44)56-16-12-32(13-17-56)66-33-20-30(21-33)55-14-10-27(11-15-55)34-22-37(50)42-35(43(34)64-4)24-57(47(42)63)39-8-9-41(60)53-45(39)61/h6-7,18-19,22-23,26-27,30,32-33,39H,5,8-17,20-21,24-25H2,1-4H3,(H,51,52,54)(H,53,60,61)
• InChIKey: IPWCSKBZPMBRMM-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 177.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.47
LogP ≤ 5	6.43
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 3-[6-[1-[3-[1-[5-chloro-4-[[2-oxo-3-(2-oxobutoxy)-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]oxycyclobutyl]piperidin-4-yl]-4-fluoro-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[3-[1-[5-chloro-4-[[2-oxo-3-(2-oxobutoxy)-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]oxycyclobutyl]piperidin-4-yl]-4-fluoro-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167592598) is 3-[6-[1-[3-[1-[5-chloro-4-[[2-oxo-3-(2-oxobutoxy)-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]oxycyclobutyl]piperidin-4-yl]-4-fluoro-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[3-[1-[5-chloro-4-[[2-oxo-3-(2-oxobutoxy)-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]oxycyclobutyl]piperidin-4-yl]-4-fluoro-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[3-[1-[5-chloro-4-[[2-oxo-3-(2-oxobutoxy)-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]oxycyclobutyl]piperidin-4-yl]-4-fluoro-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCC(=O)COc1cc2cc(Nc3nc(N4CCC(OC5CC(N6CCC(c7cc(F)c8c(c7OC)CN(C7CCC(=O)NC7=O)C8=O)CC6)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O.

What is the InChIKey of 3-[6-[1-[3-[1-[5-chloro-4-[[2-oxo-3-(2-oxobutoxy)-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]oxycyclobutyl]piperidin-4-yl]-4-fluoro-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is IPWCSKBZPMBRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56ClFN8O8/c1-5-31(59)25-65-40-19-28-18-29(6-7-38(28)58(26(2)3)46(40)62)52-44-36(49)23-51-48(54-44)56-16-12-32(13-17-56)66-33-20-30(21-33)55-14-10-27(11-15-55)34-22-37(50)42-35(43(34)64-4)24-57(47(42)63)39-8-9-41(60)53-45(39)61/h6-7,18-19,22-23,26-27,30,32-33,39H,5,8-17,20-21,24-25H2,1-4H3,(H,51,52,54)(H,53,60,61).

What are the key properties of 3-[6-[1-[3-[1-[5-chloro-4-[[2-oxo-3-(2-oxobutoxy)-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]oxycyclobutyl]piperidin-4-yl]-4-fluoro-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[1-[3-[1-[5-chloro-4-[[2-oxo-3-(2-oxobutoxy)-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]oxycyclobutyl]piperidin-4-yl]-4-fluoro-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 927.47 g/mol, XLogP of 6.43, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[3-[1-[5-chloro-4-[[2-oxo-3-(2-oxobutoxy)-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]oxycyclobutyl]piperidin-4-yl]-4-fluoro-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167592598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).