2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-(1-methyl-7-morpholin-4-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl)benzamide

C28H38N6O5S — CID 176792037

About 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-(1-methyl-7-morpholin-4-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-(1-methyl-7-morpholin-4-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl)benzamide (PubChem CID 176792037) has the molecular formula C28H38N6O5S and a molecular weight of 570.72 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-(1-methyl-7-morpholin-4-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl)benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-(1-methyl-7-morpholin-4-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl)benzamide
• PubChem CID: 176792037
• Molecular Formula: C28H38N6O5S
• Molecular Weight: 570.72 g/mol
• Exact Mass: 570.26
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-(1-methyl-7-morpholin-4-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl)benzamide
• SMILES: CN1CCc2cc(NC(=O)c3ccc(S(=O)(=O)NCCO)cc3N3CCC4(CC3)CC4)nc(N3CCOCC3)c21
• InChI: InChI=1S/C28H38N6O5S/c1-32-10-4-20-18-24(30-26(25(20)32)34-13-16-39-17-14-34)31-27(36)22-3-2-21(40(37,38)29-9-15-35)19-23(22)33-11-7-28(5-6-28)8-12-33/h2-3,18-19,29,35H,4-17H2,1H3,(H,30,31,36)
• InChIKey: XETBZPKGHVTFFY-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 127.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.72
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-(1-methyl-7-morpholin-4-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl)benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-(1-methyl-7-morpholin-4-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl)benzamide (CID 176792037) is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-(1-methyl-7-morpholin-4-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl)benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-(1-methyl-7-morpholin-4-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl)benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-(1-methyl-7-morpholin-4-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl)benzamide is CN1CCc2cc(NC(=O)c3ccc(S(=O)(=O)NCCO)cc3N3CCC4(CC3)CC4)nc(N3CCOCC3)c21.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-(1-methyl-7-morpholin-4-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl)benzamide?

The InChIKey is XETBZPKGHVTFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O5S/c1-32-10-4-20-18-24(30-26(25(20)32)34-13-16-39-17-14-34)31-27(36)22-3-2-21(40(37,38)29-9-15-35)19-23(22)33-11-7-28(5-6-28)8-12-33/h2-3,18-19,29,35H,4-17H2,1H3,(H,30,31,36).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-(1-methyl-7-morpholin-4-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl)benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-(1-methyl-7-morpholin-4-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl)benzamide has a molecular weight of 570.72 g/mol, XLogP of 1.81, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-(1-methyl-7-morpholin-4-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl)benzamide is sourced from PubChem (CID 176792037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).