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

IUPACN-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-4-methyl-2-pyridinyl]triazol-1-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(-n2cc(-c3cc(C)cc(C(O)C4CCCC4)n3)nn2)c(N2CCC3(CC2)CC3)c1
InChIInChI=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
InChIKeyXCDIFQQPONJIPT-UHFFFAOYSA-N
MW550.73 g/mol
LogP5.00
Rot. Bonds8

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 NameN-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-4-methyl-2-pyridinyl]triazol-1-yl]phenyl]ethanesulfonamide
PubChem CID169266691
Molecular FormulaC29H38N6O3S
Molecular Weight550.73 g/mol
Exact Mass550.27
IUPAC NameN-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-[cyclopentyl(hydroxy)methyl]-4-methyl-2-pyridinyl]triazol-1-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(-n2cc(-c3cc(C)cc(C(O)C4CCCC4)n3)nn2)c(N2CCC3(CC2)CC3)c1
InChIInChI=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
InChIKeyXCDIFQQPONJIPT-UHFFFAOYSA-N
XLogP5.00
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.73
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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).