2-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl)pyridine-3-carboxamide

C27H33N5O3S — CID 177197209

About 2-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl)pyridine-3-carboxamide

2-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl)pyridine-3-carboxamide (PubChem CID 177197209) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl)pyridine-3-carboxamide
• PubChem CID: 177197209
• Molecular Formula: C27H33N5O3S
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.23
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl)pyridine-3-carboxamide
• SMILES: O=C(Nc1ccc2c(c1)C1(CCCC1)C(=O)N2)c1ccc(NSCCO)nc1N1CCC2(CC1)CC2
• InChI: InChI=1S/C27H33N5O3S/c33-15-16-36-31-22-6-4-19(23(30-22)32-13-11-26(9-10-26)12-14-32)24(34)28-18-3-5-21-20(17-18)27(25(35)29-21)7-1-2-8-27/h3-6,17,33H,1-2,7-16H2,(H,28,34)(H,29,35)(H,30,31)
• InChIKey: YTRJFOQLUTVVAI-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 106.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl)pyridine-3-carboxamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl)pyridine-3-carboxamide (CID 177197209) is 2-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl)pyridine-3-carboxamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl)pyridine-3-carboxamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl)pyridine-3-carboxamide is O=C(Nc1ccc2c(c1)C1(CCCC1)C(=O)N2)c1ccc(NSCCO)nc1N1CCC2(CC1)CC2.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl)pyridine-3-carboxamide?

The InChIKey is YTRJFOQLUTVVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3S/c33-15-16-36-31-22-6-4-19(23(30-22)32-13-11-26(9-10-26)12-14-32)24(34)28-18-3-5-21-20(17-18)27(25(35)29-21)7-1-2-8-27/h3-6,17,33H,1-2,7-16H2,(H,28,34)(H,29,35)(H,30,31).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl)pyridine-3-carboxamide?

2-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl)pyridine-3-carboxamide has a molecular weight of 507.66 g/mol, XLogP of 4.53, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 177197209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).