tert-butyl 3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chlorospiro[2,3-dihydroquinoline-4,1'-cyclopropane]-1-yl]azetidine-1-carboxylate

C33H44ClN3O3SSi — CID 171574882

About tert-butyl 3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chlorospiro[2,3-dihydroquinoline-4,1'-cyclopropane]-1-yl]azetidine-1-carboxylate

tert-butyl 3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chlorospiro[2,3-dihydroquinoline-4,1'-cyclopropane]-1-yl]azetidine-1-carboxylate (PubChem CID 171574882) has the molecular formula C33H44ClN3O3SSi and a molecular weight of 626.34 g/mol. Its IUPAC name is tert-butyl 3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chlorospiro[2,3-dihydroquinoline-4,1'-cyclopropane]-1-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chlorospiro[2,3-dihydroquinoline-4,1'-cyclopropane]-1-yl]azetidine-1-carboxylate
• PubChem CID: 171574882
• Molecular Formula: C33H44ClN3O3SSi
• Molecular Weight: 626.34 g/mol
• Exact Mass: 625.26
• IUPAC Name: tert-butyl 3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chlorospiro[2,3-dihydroquinoline-4,1'-cyclopropane]-1-yl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(N2CCC3(CC3)c3cc(Cl)cc(-c4ccnc5cc(CO[Si](C)(C)C(C)(C)C)sc45)c32)C1
• InChI: InChI=1S/C33H44ClN3O3SSi/c1-31(2,3)40-30(38)36-18-22(19-36)37-14-12-33(10-11-33)26-16-21(34)15-25(28(26)37)24-9-13-35-27-17-23(41-29(24)27)20-39-42(7,8)32(4,5)6/h9,13,15-17,22H,10-12,14,18-20H2,1-8H3
• InChIKey: JVPQWTCFEMLURQ-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.34
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chlorospiro[2,3-dihydroquinoline-4,1'-cyclopropane]-1-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chlorospiro[2,3-dihydroquinoline-4,1'-cyclopropane]-1-yl]azetidine-1-carboxylate (CID 171574882) is tert-butyl 3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chlorospiro[2,3-dihydroquinoline-4,1'-cyclopropane]-1-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chlorospiro[2,3-dihydroquinoline-4,1'-cyclopropane]-1-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chlorospiro[2,3-dihydroquinoline-4,1'-cyclopropane]-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N2CCC3(CC3)c3cc(Cl)cc(-c4ccnc5cc(CO[Si](C)(C)C(C)(C)C)sc45)c32)C1.

What is the InChIKey of tert-butyl 3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chlorospiro[2,3-dihydroquinoline-4,1'-cyclopropane]-1-yl]azetidine-1-carboxylate?

The InChIKey is JVPQWTCFEMLURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44ClN3O3SSi/c1-31(2,3)40-30(38)36-18-22(19-36)37-14-12-33(10-11-33)26-16-21(34)15-25(28(26)37)24-9-13-35-27-17-23(41-29(24)27)20-39-42(7,8)32(4,5)6/h9,13,15-17,22H,10-12,14,18-20H2,1-8H3.

What are the key properties of tert-butyl 3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chlorospiro[2,3-dihydroquinoline-4,1'-cyclopropane]-1-yl]azetidine-1-carboxylate?

tert-butyl 3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chlorospiro[2,3-dihydroquinoline-4,1'-cyclopropane]-1-yl]azetidine-1-carboxylate has a molecular weight of 626.34 g/mol, XLogP of 9.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-6-chlorospiro[2,3-dihydroquinoline-4,1'-cyclopropane]-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 171574882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).