N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-4-methyl-2-pyridinyl]triazol-1-yl]phenyl]ethanesulfonamide

C29H38N6O3S — CID 169266691

About N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-4-methyl-2-pyridinyl]triazol-1-yl]phenyl]ethanesulfonamide

N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-4-methyl-2-pyridinyl]triazol-1-yl]phenyl]ethanesulfonamide (PubChem CID 169266691) has the molecular formula C29H38N6O3S and a molecular weight of 550.73 g/mol. Its IUPAC name is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-4-methyl-2-pyridinyl]triazol-1-yl]phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-4-methyl-2-pyridinyl]triazol-1-yl]phenyl]ethanesulfonamide
• PubChem CID: 169266691
• Molecular Formula: C29H38N6O3S
• Molecular Weight: 550.73 g/mol
• Exact Mass: 550.27
• IUPAC Name: N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-4-methyl-2-pyridinyl]triazol-1-yl]phenyl]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1ccc(-n2cc(-c3cc(C)cc(C(O)C4CCCC4)n3)nn2)c(N2CCC3(CC2)CC3)c1
• InChI: InChI=1S/C29H38N6O3S/c1-3-39(37,38)32-22-8-9-26(27(18-22)34-14-12-29(10-11-29)13-15-34)35-19-25(31-33-35)23-16-20(2)17-24(30-23)28(36)21-6-4-5-7-21/h8-9,16-19,21,28,32,36H,3-7,10-15H2,1-2H3
• InChIKey: XCDIFQQPONJIPT-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 113.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.73
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-4-methyl-2-pyridinyl]triazol-1-yl]phenyl]ethanesulfonamide?

The IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-4-methyl-2-pyridinyl]triazol-1-yl]phenyl]ethanesulfonamide (CID 169266691) is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-4-methyl-2-pyridinyl]triazol-1-yl]phenyl]ethanesulfonamide.

What is the SMILES notation for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-4-methyl-2-pyridinyl]triazol-1-yl]phenyl]ethanesulfonamide?

The canonical SMILES for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-4-methyl-2-pyridinyl]triazol-1-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(-n2cc(-c3cc(C)cc(C(O)C4CCCC4)n3)nn2)c(N2CCC3(CC2)CC3)c1.

What is the InChIKey of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-4-methyl-2-pyridinyl]triazol-1-yl]phenyl]ethanesulfonamide?

The InChIKey is XCDIFQQPONJIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O3S/c1-3-39(37,38)32-22-8-9-26(27(18-22)34-14-12-29(10-11-29)13-15-34)35-19-25(31-33-35)23-16-20(2)17-24(30-23)28(36)21-6-4-5-7-21/h8-9,16-19,21,28,32,36H,3-7,10-15H2,1-2H3.

What are the key properties of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-4-methyl-2-pyridinyl]triazol-1-yl]phenyl]ethanesulfonamide?

N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-4-methyl-2-pyridinyl]triazol-1-yl]phenyl]ethanesulfonamide has a molecular weight of 550.73 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-4-methyl-2-pyridinyl]triazol-1-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 169266691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).