5-[6-[1-[5-chloro-4-[[1-ethyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C43H45ClN8O8 — CID 167668491

About 5-[6-[1-[5-chloro-4-[[1-ethyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[6-[1-[5-chloro-4-[[1-ethyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167668491) has the molecular formula C43H45ClN8O8 and a molecular weight of 837.33 g/mol. Its IUPAC name is 5-[6-[1-[5-chloro-4-[[1-ethyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[6-[1-[5-chloro-4-[[1-ethyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167668491
• Molecular Formula: C43H45ClN8O8
• Molecular Weight: 837.33 g/mol
• Exact Mass: 836.30
• IUPAC Name: 5-[6-[1-[5-chloro-4-[[1-ethyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CCC(=O)COc1cc2cc(Nc3nc(N4CCC(OC5CC6(C5)CN(c5ccc7c(c5)C(=O)N(C5CCC(=O)NC5=O)C7=O)C6)CC4)ncc3Cl)ccc2n(CC)c1=O
• InChI: InChI=1S/C43H45ClN8O8/c1-3-27(53)21-59-35-16-24-15-25(5-8-33(24)51(4-2)41(35)58)46-37-32(44)20-45-42(48-37)49-13-11-28(12-14-49)60-29-18-43(19-29)22-50(23-43)26-6-7-30-31(17-26)40(57)52(39(30)56)34-9-10-36(54)47-38(34)55/h5-8,15-17,20,28-29,34H,3-4,9-14,18-19,21-23H2,1-2H3,(H,45,46,48)(H,47,54,55)
• InChIKey: SZHWHDNXUIGWEV-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 185.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.33
LogP ≤ 5	4.62
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-[6-[1-[5-chloro-4-[[1-ethyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[6-[1-[5-chloro-4-[[1-ethyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167668491) is 5-[6-[1-[5-chloro-4-[[1-ethyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[6-[1-[5-chloro-4-[[1-ethyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[6-[1-[5-chloro-4-[[1-ethyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CCC(=O)COc1cc2cc(Nc3nc(N4CCC(OC5CC6(C5)CN(c5ccc7c(c5)C(=O)N(C5CCC(=O)NC5=O)C7=O)C6)CC4)ncc3Cl)ccc2n(CC)c1=O.

What is the InChIKey of 5-[6-[1-[5-chloro-4-[[1-ethyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is SZHWHDNXUIGWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45ClN8O8/c1-3-27(53)21-59-35-16-24-15-25(5-8-33(24)51(4-2)41(35)58)46-37-32(44)20-45-42(48-37)49-13-11-28(12-14-49)60-29-18-43(19-29)22-50(23-43)26-6-7-30-31(17-26)40(57)52(39(30)56)34-9-10-36(54)47-38(34)55/h5-8,15-17,20,28-29,34H,3-4,9-14,18-19,21-23H2,1-2H3,(H,45,46,48)(H,47,54,55).

What are the key properties of 5-[6-[1-[5-chloro-4-[[1-ethyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[6-[1-[5-chloro-4-[[1-ethyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 837.33 g/mol, XLogP of 4.62, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[1-[5-chloro-4-[[1-ethyl-2-oxo-3-(2-oxobutoxy)quinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167668491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).