5-[(3S,4R)-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]-3-fluoropiperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C47H52ClFN8O8 — CID 167706390

About 5-[(3S,4R)-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]-3-fluoropiperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[(3S,4R)-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]-3-fluoropiperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167706390) has the molecular formula C47H52ClFN8O8 and a molecular weight of 911.43 g/mol. Its IUPAC name is 5-[(3S,4R)-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]-3-fluoropiperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[(3S,4R)-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]-3-fluoropiperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167706390
• Molecular Formula: C47H52ClFN8O8
• Molecular Weight: 911.43 g/mol
• Exact Mass: 910.36
• IUPAC Name: 5-[(3S,4R)-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]-3-fluoropiperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CCC(=O)COc1cc2cc(Nc3nc(N4CCC(OC5CC(N6CC[C@H](c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)[C@H](F)C6)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
• InChI: InChI=1S/C47H52ClFN8O8/c1-4-30(58)24-64-40-19-27-17-28(6-8-38(27)56(25(2)3)46(40)63)51-42-36(48)22-50-47(53-42)54-14-11-31(12-15-54)65-32-20-29(21-32)55-16-13-33(37(49)23-55)26-5-7-34-35(18-26)45(62)57(44(34)61)39-9-10-41(59)52-43(39)60/h5-8,17-19,22,25,29,31-33,37,39H,4,9-16,20-21,23-24H2,1-3H3,(H,50,51,53)(H,52,59,60)/t29?,32?,33-,37-,39?/m1/s1
• InChIKey: JTULVCMYHYEZNX-WTMAYZHLSA-N
• XLogP: 5.87
• TPSA: 185.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.43
LogP ≤ 5	5.87
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 5-[(3S,4R)-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]-3-fluoropiperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[(3S,4R)-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]-3-fluoropiperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167706390) is 5-[(3S,4R)-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]-3-fluoropiperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[(3S,4R)-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]-3-fluoropiperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[(3S,4R)-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]-3-fluoropiperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CCC(=O)COc1cc2cc(Nc3nc(N4CCC(OC5CC(N6CC[C@H](c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)[C@H](F)C6)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O.

What is the InChIKey of 5-[(3S,4R)-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]-3-fluoropiperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is JTULVCMYHYEZNX-WTMAYZHLSA-N. The full InChI is InChI=1S/C47H52ClFN8O8/c1-4-30(58)24-64-40-19-27-17-28(6-8-38(27)56(25(2)3)46(40)63)51-42-36(48)22-50-47(53-42)54-14-11-31(12-15-54)65-32-20-29(21-32)55-16-13-33(37(49)23-55)26-5-7-34-35(18-26)45(62)57(44(34)61)39-9-10-41(59)52-43(39)60/h5-8,17-19,22,25,29,31-33,37,39H,4,9-16,20-21,23-24H2,1-3H3,(H,50,51,53)(H,52,59,60)/t29?,32?,33-,37-,39?/m1/s1.

What are the key properties of 5-[(3S,4R)-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]-3-fluoropiperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[(3S,4R)-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]-3-fluoropiperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 911.43 g/mol, XLogP of 5.87, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S,4R)-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]-3-fluoropiperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167706390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).