1-[[7-[1-(5-tert-butylsulfonyl-2-fluoro-5-azaspiro[3.4]octan-7-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

C32H36ClFN4O4S2 — CID 170429056

About 1-[[7-[1-(5-tert-butylsulfonyl-2-fluoro-5-azaspiro[3.4]octan-7-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

1-[[7-[1-(5-tert-butylsulfonyl-2-fluoro-5-azaspiro[3.4]octan-7-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 170429056) has the molecular formula C32H36ClFN4O4S2 and a molecular weight of 659.25 g/mol. Its IUPAC name is 1-[[7-[1-(5-tert-butylsulfonyl-2-fluoro-5-azaspiro[3.4]octan-7-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[[7-[1-(5-tert-butylsulfonyl-2-fluoro-5-azaspiro[3.4]octan-7-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 170429056
• Molecular Formula: C32H36ClFN4O4S2
• Molecular Weight: 659.25 g/mol
• Exact Mass: 658.19
• IUPAC Name: 1-[[7-[1-(5-tert-butylsulfonyl-2-fluoro-5-azaspiro[3.4]octan-7-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• SMILES: CC(C)(C)S(=O)(=O)N1CC(N2CCCc3cc(Cl)cc(-c4ccnc5cc(CN6C(=O)CCC6=O)sc45)c32)CC12CC(F)C2
• InChI: InChI=1S/C32H36ClFN4O4S2/c1-31(2,3)44(41,42)38-17-22(16-32(38)14-21(34)15-32)36-10-4-5-19-11-20(33)12-25(29(19)36)24-8-9-35-26-13-23(43-30(24)26)18-37-27(39)6-7-28(37)40/h8-9,11-13,21-22H,4-7,10,14-18H2,1-3H3
• InChIKey: ZNVYSIJVBWOOTM-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 90.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.25
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[7-[1-(5-tert-butylsulfonyl-2-fluoro-5-azaspiro[3.4]octan-7-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[[7-[1-(5-tert-butylsulfonyl-2-fluoro-5-azaspiro[3.4]octan-7-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 170429056) is 1-[[7-[1-(5-tert-butylsulfonyl-2-fluoro-5-azaspiro[3.4]octan-7-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[[7-[1-(5-tert-butylsulfonyl-2-fluoro-5-azaspiro[3.4]octan-7-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[[7-[1-(5-tert-butylsulfonyl-2-fluoro-5-azaspiro[3.4]octan-7-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is CC(C)(C)S(=O)(=O)N1CC(N2CCCc3cc(Cl)cc(-c4ccnc5cc(CN6C(=O)CCC6=O)sc45)c32)CC12CC(F)C2.

What is the InChIKey of 1-[[7-[1-(5-tert-butylsulfonyl-2-fluoro-5-azaspiro[3.4]octan-7-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The InChIKey is ZNVYSIJVBWOOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClFN4O4S2/c1-31(2,3)44(41,42)38-17-22(16-32(38)14-21(34)15-32)36-10-4-5-19-11-20(33)12-25(29(19)36)24-8-9-35-26-13-23(43-30(24)26)18-37-27(39)6-7-28(37)40/h8-9,11-13,21-22H,4-7,10,14-18H2,1-3H3.

What are the key properties of 1-[[7-[1-(5-tert-butylsulfonyl-2-fluoro-5-azaspiro[3.4]octan-7-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

1-[[7-[1-(5-tert-butylsulfonyl-2-fluoro-5-azaspiro[3.4]octan-7-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 659.25 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-[1-(5-tert-butylsulfonyl-2-fluoro-5-azaspiro[3.4]octan-7-yl)-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 170429056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).