2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide

C₂₇H₃₆N₄O₄S — CID 155781182

About 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide

2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide (PubChem CID 155781182) has the molecular formula C₂₇H₃₆N₄O₄S and a molecular weight of 512.68 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide
• PubChem CID: 155781182
• Molecular Formula: C₂₇H₃₆N₄O₄S
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.25
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide
• SMILES: COCCNc1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)c(N2CCC3(CC2)CC3)n1
• InChI: InChI=1S/C27H36N4O4S/c1-35-18-15-28-24-10-9-23(25(30-24)31-16-13-27(11-12-27)14-17-31)26(32)29-20-5-4-8-22(19-20)36(33,34)21-6-2-3-7-21/h4-5,8-10,19,21H,2-3,6-7,11-18H2,1H3,(H,28,30)(H,29,32)
• InChIKey: PMHVDPHHWRTNOB-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide (CID 155781182) is 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide is COCCNc1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)c(N2CCC3(CC2)CC3)n1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide?

The InChIKey is PMHVDPHHWRTNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4S/c1-35-18-15-28-24-10-9-23(25(30-24)31-16-13-27(11-12-27)14-17-31)26(32)29-20-5-4-8-22(19-20)36(33,34)21-6-2-3-7-21/h4-5,8-10,19,21H,2-3,6-7,11-18H2,1H3,(H,28,30)(H,29,32).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide has a molecular weight of 512.68 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 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)-N-(3-cyclopentylsulfonylphenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide is sourced from PubChem (CID 155781182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155781182 — identifiers, structure, computed properties (public domain)

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