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-4,1'-cyclopropane]-2-yl]methyl]phenyl]propanoic acid

C38H48N6O6S — CID 146372207

About 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-4,1'-cyclopropane]-2-yl]methyl]phenyl]propanoic acid

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-4,1'-cyclopropane]-2-yl]methyl]phenyl]propanoic acid (PubChem CID 146372207) has the molecular formula C38H48N6O6S and a molecular weight of 716.90 g/mol. Its IUPAC name is 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-4,1'-cyclopropane]-2-yl]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 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-4,1'-cyclopropane]-2-yl]methyl]phenyl]propanoic acid
• PubChem CID: 146372207
• Molecular Formula: C38H48N6O6S
• Molecular Weight: 716.90 g/mol
• Exact Mass: 716.34
• IUPAC Name: 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-4,1'-cyclopropane]-2-yl]methyl]phenyl]propanoic acid
• SMILES: Cc1cc2cc(C(c3ccc(C)c(CN4CC5(CC5)Oc5nc(OCCN6CCCCC6)c(C)cc5S4(=O)=O)c3)C(C)(C)C(=O)O)n(C)c2nn1
• InChI: InChI=1S/C38H48N6O6S/c1-24-10-11-27(32(37(4,5)36(45)46)30-21-28-19-26(3)40-41-33(28)42(30)6)20-29(24)22-44-23-38(12-13-38)50-35-31(51(44,47)48)18-25(2)34(39-35)49-17-16-43-14-8-7-9-15-43/h10-11,18-21,32H,7-9,12-17,22-23H2,1-6H3,(H,45,46)
• InChIKey: CRVLNWMHTSISKG-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 139.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.90
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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-4,1'-cyclopropane]-2-yl]methyl]phenyl]propanoic acid?

The IUPAC name of 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-4,1'-cyclopropane]-2-yl]methyl]phenyl]propanoic acid (CID 146372207) is 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-4,1'-cyclopropane]-2-yl]methyl]phenyl]propanoic acid.

What is the SMILES notation for 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-4,1'-cyclopropane]-2-yl]methyl]phenyl]propanoic acid?

The canonical SMILES for 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-4,1'-cyclopropane]-2-yl]methyl]phenyl]propanoic acid is Cc1cc2cc(C(c3ccc(C)c(CN4CC5(CC5)Oc5nc(OCCN6CCCCC6)c(C)cc5S4(=O)=O)c3)C(C)(C)C(=O)O)n(C)c2nn1.

What is the InChIKey of 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-4,1'-cyclopropane]-2-yl]methyl]phenyl]propanoic acid?

The InChIKey is CRVLNWMHTSISKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6O6S/c1-24-10-11-27(32(37(4,5)36(45)46)30-21-28-19-26(3)40-41-33(28)42(30)6)20-29(24)22-44-23-38(12-13-38)50-35-31(51(44,47)48)18-25(2)34(39-35)49-17-16-43-14-8-7-9-15-43/h10-11,18-21,32H,7-9,12-17,22-23H2,1-6H3,(H,45,46).

What are the key properties of 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-4,1'-cyclopropane]-2-yl]methyl]phenyl]propanoic acid?

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-4,1'-cyclopropane]-2-yl]methyl]phenyl]propanoic acid has a molecular weight of 716.90 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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-4,1'-cyclopropane]-2-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 146372207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).