tert-butyl 3-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]spiro[2,3-dihydroquinoline-4,1'-cyclopropane]-1-yl]azetidine-1-carboxylate

C31H33ClN4O4S — CID 170428909

About tert-butyl 3-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]spiro[2,3-dihydroquinoline-4,1'-cyclopropane]-1-yl]azetidine-1-carboxylate

tert-butyl 3-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]spiro[2,3-dihydroquinoline-4,1'-cyclopropane]-1-yl]azetidine-1-carboxylate (PubChem CID 170428909) has the molecular formula C31H33ClN4O4S and a molecular weight of 593.15 g/mol. Its IUPAC name is tert-butyl 3-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]spiro[2,3-dihydroquinoline-4,1'-cyclopropane]-1-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]spiro[2,3-dihydroquinoline-4,1'-cyclopropane]-1-yl]azetidine-1-carboxylate
• PubChem CID: 170428909
• Molecular Formula: C31H33ClN4O4S
• Molecular Weight: 593.15 g/mol
• Exact Mass: 592.19
• IUPAC Name: tert-butyl 3-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]spiro[2,3-dihydroquinoline-4,1'-cyclopropane]-1-yl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(N2CCC3(CC3)c3cc(Cl)cc(-c4ccnc5cc(CN6C(=O)CCC6=O)sc45)c32)C1
• InChI: InChI=1S/C31H33ClN4O4S/c1-30(2,3)40-29(39)34-15-19(16-34)35-11-9-31(7-8-31)23-13-18(32)12-22(27(23)35)21-6-10-33-24-14-20(41-28(21)24)17-36-25(37)4-5-26(36)38/h6,10,12-14,19H,4-5,7-9,11,15-17H2,1-3H3
• InChIKey: RNISRGCXPXUJTC-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.15
LogP ≤ 5	6.13
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 tert-butyl 3-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]spiro[2,3-dihydroquinoline-4,1'-cyclopropane]-1-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]spiro[2,3-dihydroquinoline-4,1'-cyclopropane]-1-yl]azetidine-1-carboxylate (CID 170428909) is tert-butyl 3-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]spiro[2,3-dihydroquinoline-4,1'-cyclopropane]-1-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]spiro[2,3-dihydroquinoline-4,1'-cyclopropane]-1-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]spiro[2,3-dihydroquinoline-4,1'-cyclopropane]-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N2CCC3(CC3)c3cc(Cl)cc(-c4ccnc5cc(CN6C(=O)CCC6=O)sc45)c32)C1.

What is the InChIKey of tert-butyl 3-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]spiro[2,3-dihydroquinoline-4,1'-cyclopropane]-1-yl]azetidine-1-carboxylate?

The InChIKey is RNISRGCXPXUJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O4S/c1-30(2,3)40-29(39)34-15-19(16-34)35-11-9-31(7-8-31)23-13-18(32)12-22(27(23)35)21-6-10-33-24-14-20(41-28(21)24)17-36-25(37)4-5-26(36)38/h6,10,12-14,19H,4-5,7-9,11,15-17H2,1-3H3.

What are the key properties of tert-butyl 3-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]spiro[2,3-dihydroquinoline-4,1'-cyclopropane]-1-yl]azetidine-1-carboxylate?

tert-butyl 3-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]spiro[2,3-dihydroquinoline-4,1'-cyclopropane]-1-yl]azetidine-1-carboxylate has a molecular weight of 593.15 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]spiro[2,3-dihydroquinoline-4,1'-cyclopropane]-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 170428909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).