2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfanylphenyl)-6-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxamide

C30H42N4O2S — CID 155781382

About 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfanylphenyl)-6-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxamide

2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfanylphenyl)-6-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxamide (PubChem CID 155781382) has the molecular formula C30H42N4O2S and a molecular weight of 522.76 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfanylphenyl)-6-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfanylphenyl)-6-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxamide
• PubChem CID: 155781382
• Molecular Formula: C30H42N4O2S
• Molecular Weight: 522.76 g/mol
• Exact Mass: 522.30
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfanylphenyl)-6-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)C(C)(C)Nc1ccc(C(=O)Nc2cccc(SC3CCCC3)c2)c(N2CCC3(CC2)CC3)n1
• InChI: InChI=1S/C30H42N4O2S/c1-28(2,29(3,4)36)33-25-13-12-24(26(32-25)34-18-16-30(14-15-30)17-19-34)27(35)31-21-8-7-11-23(20-21)37-22-9-5-6-10-22/h7-8,11-13,20,22,36H,5-6,9-10,14-19H2,1-4H3,(H,31,35)(H,32,33)
• InChIKey: NIWGZXPKEIZMLF-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 77.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.76
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfanylphenyl)-6-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfanylphenyl)-6-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxamide (CID 155781382) is 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfanylphenyl)-6-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfanylphenyl)-6-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfanylphenyl)-6-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxamide is CC(C)(O)C(C)(C)Nc1ccc(C(=O)Nc2cccc(SC3CCCC3)c2)c(N2CCC3(CC2)CC3)n1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfanylphenyl)-6-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxamide?

The InChIKey is NIWGZXPKEIZMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O2S/c1-28(2,29(3,4)36)33-25-13-12-24(26(32-25)34-18-16-30(14-15-30)17-19-34)27(35)31-21-8-7-11-23(20-21)37-22-9-5-6-10-22/h7-8,11-13,20,22,36H,5-6,9-10,14-19H2,1-4H3,(H,31,35)(H,32,33).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfanylphenyl)-6-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfanylphenyl)-6-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxamide has a molecular weight of 522.76 g/mol, XLogP of 6.71, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfanylphenyl)-6-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 155781382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).