tert-butyl 3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-2,2-dimethyl-3-[4-methyl-3-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoate

C44H60N6O7S — CID 146372849

About tert-butyl 3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-2,2-dimethyl-3-[4-methyl-3-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoate

tert-butyl 3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-2,2-dimethyl-3-[4-methyl-3-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoate (PubChem CID 146372849) has the molecular formula C44H60N6O7S and a molecular weight of 817.07 g/mol. Its IUPAC name is tert-butyl 3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-2,2-dimethyl-3-[4-methyl-3-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-2,2-dimethyl-3-[4-methyl-3-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoate
• PubChem CID: 146372849
• Molecular Formula: C44H60N6O7S
• Molecular Weight: 817.07 g/mol
• Exact Mass: 816.42
• IUPAC Name: tert-butyl 3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-2,2-dimethyl-3-[4-methyl-3-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoate
• SMILES: Cc1cc2cc(C(c3ccc(C)c(CN4CC5(CCOCC5)Oc5nc(OCCN6CCCCC6)c(C)cc5S4(=O)=O)c3)C(C)(C)C(=O)OC(C)(C)C)n(C)c2nn1
• InChI: InChI=1S/C44H60N6O7S/c1-29-13-14-32(37(43(7,8)41(51)57-42(4,5)6)35-26-33-24-31(3)46-47-38(33)48(35)9)25-34(29)27-50-28-44(15-20-54-21-16-44)56-40-36(58(50,52)53)23-30(2)39(45-40)55-22-19-49-17-11-10-12-18-49/h13-14,23-26,37H,10-12,15-22,27-28H2,1-9H3
• InChIKey: LWXVWNQPVUDHQA-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 138.21 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.07
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-2,2-dimethyl-3-[4-methyl-3-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoate?

The IUPAC name of tert-butyl 3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-2,2-dimethyl-3-[4-methyl-3-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoate (CID 146372849) is tert-butyl 3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-2,2-dimethyl-3-[4-methyl-3-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoate.

What is the SMILES notation for tert-butyl 3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-2,2-dimethyl-3-[4-methyl-3-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoate?

The canonical SMILES for tert-butyl 3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-2,2-dimethyl-3-[4-methyl-3-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoate is Cc1cc2cc(C(c3ccc(C)c(CN4CC5(CCOCC5)Oc5nc(OCCN6CCCCC6)c(C)cc5S4(=O)=O)c3)C(C)(C)C(=O)OC(C)(C)C)n(C)c2nn1.

What is the InChIKey of tert-butyl 3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-2,2-dimethyl-3-[4-methyl-3-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoate?

The InChIKey is LWXVWNQPVUDHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N6O7S/c1-29-13-14-32(37(43(7,8)41(51)57-42(4,5)6)35-26-33-24-31(3)46-47-38(33)48(35)9)25-34(29)27-50-28-44(15-20-54-21-16-44)56-40-36(58(50,52)53)23-30(2)39(45-40)55-22-19-49-17-11-10-12-18-49/h13-14,23-26,37H,10-12,15-22,27-28H2,1-9H3.

What are the key properties of tert-butyl 3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-2,2-dimethyl-3-[4-methyl-3-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoate?

tert-butyl 3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-2,2-dimethyl-3-[4-methyl-3-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoate has a molecular weight of 817.07 g/mol, XLogP of 6.79, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-2,2-dimethyl-3-[4-methyl-3-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoate is sourced from PubChem (CID 146372849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).