1-[2-[3-[6-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C45H47N7O4S2 — CID 170581942

About 1-[2-[3-[6-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[2-[3-[6-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170581942) has the molecular formula C45H47N7O4S2 and a molecular weight of 814.05 g/mol. Its IUPAC name is 1-[2-[3-[6-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-[6-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 170581942
• Molecular Formula: C45H47N7O4S2
• Molecular Weight: 814.05 g/mol
• Exact Mass: 813.31
• IUPAC Name: 1-[2-[3-[6-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(c2cc(N3CC4(CC(c5sc6nnc(-c7ccccc7O)cc6c5C5CC5)C4)C3)no2)C(C)C)cc1
• InChI: InChI=1S/C45H47N7O4S2/c1-25(2)38(44(55)52-16-6-8-34(52)42(54)46-21-27-10-12-29(13-11-27)40-26(3)47-24-57-40)36-18-37(50-56-36)51-22-45(23-51)19-30(20-45)41-39(28-14-15-28)32-17-33(48-49-43(32)58-41)31-7-4-5-9-35(31)53/h4-5,7,9-13,17-18,24-25,28,30,34,38,53H,6,8,14-16,19-23H2,1-3H3,(H,46,54)
• InChIKey: LVJYDQZACBFYEE-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 137.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.05
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[6-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[3-[6-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170581942) is 1-[2-[3-[6-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[3-[6-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[3-[6-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(c2cc(N3CC4(CC(c5sc6nnc(-c7ccccc7O)cc6c5C5CC5)C4)C3)no2)C(C)C)cc1.

What is the InChIKey of 1-[2-[3-[6-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is LVJYDQZACBFYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N7O4S2/c1-25(2)38(44(55)52-16-6-8-34(52)42(54)46-21-27-10-12-29(13-11-27)40-26(3)47-24-57-40)36-18-37(50-56-36)51-22-45(23-51)19-30(20-45)41-39(28-14-15-28)32-17-33(48-49-43(32)58-41)31-7-4-5-9-35(31)53/h4-5,7,9-13,17-18,24-25,28,30,34,38,53H,6,8,14-16,19-23H2,1-3H3,(H,46,54).

What are the key properties of 1-[2-[3-[6-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[2-[3-[6-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 814.05 g/mol, XLogP of 8.79, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[6-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170581942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).