N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-1-methyl-7-[(2R)-2-methylmorpholin-4-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide

C29H40N6O5S — CID 176791754

About N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-1-methyl-7-[(2R)-2-methylmorpholin-4-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide

N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-1-methyl-7-[(2R)-2-methylmorpholin-4-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide (PubChem CID 176791754) has the molecular formula C29H40N6O5S and a molecular weight of 584.74 g/mol. Its IUPAC name is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-1-methyl-7-[(2R)-2-methylmorpholin-4-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-1-methyl-7-[(2R)-2-methylmorpholin-4-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide
• PubChem CID: 176791754
• Molecular Formula: C29H40N6O5S
• Molecular Weight: 584.74 g/mol
• Exact Mass: 584.28
• IUPAC Name: N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-1-methyl-7-[(2R)-2-methylmorpholin-4-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide
• SMILES: C[C@@H]1CN(c2nc(C(=O)Nc3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)cc3c2N(C)CC3)CCO1
• InChI: InChI=1S/C29H40N6O5S/c1-20-19-35(13-15-40-20)27-26-21(5-10-33(26)2)17-24(30-27)28(37)31-23-4-3-22(32-41(38,39)16-14-36)18-25(23)34-11-8-29(6-7-29)9-12-34/h3-4,17-18,20,32,36H,5-16,19H2,1-2H3,(H,31,37)/t20-/m1/s1
• InChIKey: JVZQGCMNKZFILF-HXUWFJFHSA-N
• XLogP: 2.67
• TPSA: 127.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-1-methyl-7-[(2R)-2-methylmorpholin-4-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide?

The IUPAC name of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-1-methyl-7-[(2R)-2-methylmorpholin-4-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide (CID 176791754) is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-1-methyl-7-[(2R)-2-methylmorpholin-4-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide.

What is the SMILES notation for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-1-methyl-7-[(2R)-2-methylmorpholin-4-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide?

The canonical SMILES for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-1-methyl-7-[(2R)-2-methylmorpholin-4-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide is C[C@@H]1CN(c2nc(C(=O)Nc3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)cc3c2N(C)CC3)CCO1.

What is the InChIKey of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-1-methyl-7-[(2R)-2-methylmorpholin-4-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide?

The InChIKey is JVZQGCMNKZFILF-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H40N6O5S/c1-20-19-35(13-15-40-20)27-26-21(5-10-33(26)2)17-24(30-27)28(37)31-23-4-3-22(32-41(38,39)16-14-36)18-25(23)34-11-8-29(6-7-29)9-12-34/h3-4,17-18,20,32,36H,5-16,19H2,1-2H3,(H,31,37)/t20-/m1/s1.

What are the key properties of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-1-methyl-7-[(2R)-2-methylmorpholin-4-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide?

N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-1-methyl-7-[(2R)-2-methylmorpholin-4-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide has a molecular weight of 584.74 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-1-methyl-7-[(2R)-2-methylmorpholin-4-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 176791754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).