3-[(3R)-1-(2-ethylbutyl)piperidin-3-yl]-5-methyl-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-benzimidazol-2-one

C26H34N6O — CID 155272782

IUPAC3-[(3R)-1-(2-ethylbutyl)piperidin-3-yl]-5-methyl-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-benzimidazol-2-one
SMILESCCC(CC)CN1CCC[C@@H](n2c(=O)[nH]c3cc(-c4cc(C)c5ncnn5c4)c(C)cc32)C1
InChIInChI=1S/C26H34N6O/c1-5-19(6-2)13-30-9-7-8-21(15-30)32-24-11-17(3)22(12-23(24)29-26(32)33)20-10-18(4)25-27-16-28-31(25)14-20/h10-12,14,16,19,21H,5-9,13,15H2,1-4H3,(H,29,33)/t21-/m1/s1
InChIKeyPJURMMHTFJKSPM-OAQYLSRUSA-N
MW446.60 g/mol
LogP4.73
Rot. Bonds6

About 3-[(3R)-1-(2-ethylbutyl)piperidin-3-yl]-5-methyl-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-benzimidazol-2-one

3-[(3R)-1-(2-ethylbutyl)piperidin-3-yl]-5-methyl-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-benzimidazol-2-one (PubChem CID 155272782) has the molecular formula C26H34N6O and a molecular weight of 446.60 g/mol. Its IUPAC name is 3-[(3R)-1-(2-ethylbutyl)piperidin-3-yl]-5-methyl-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[(3R)-1-(2-ethylbutyl)piperidin-3-yl]-5-methyl-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-benzimidazol-2-one
PubChem CID155272782
Molecular FormulaC26H34N6O
Molecular Weight446.60 g/mol
Exact Mass446.28
IUPAC Name3-[(3R)-1-(2-ethylbutyl)piperidin-3-yl]-5-methyl-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-benzimidazol-2-one
SMILESCCC(CC)CN1CCC[C@@H](n2c(=O)[nH]c3cc(-c4cc(C)c5ncnn5c4)c(C)cc32)C1
InChIInChI=1S/C26H34N6O/c1-5-19(6-2)13-30-9-7-8-21(15-30)32-24-11-17(3)22(12-23(24)29-26(32)33)20-10-18(4)25-27-16-28-31(25)14-20/h10-12,14,16,19,21H,5-9,13,15H2,1-4H3,(H,29,33)/t21-/m1/s1
InChIKeyPJURMMHTFJKSPM-OAQYLSRUSA-N
XLogP4.73
TPSA71.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(2-ethylbutyl)piperidin-3-yl]-5-methyl-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-benzimidazol-2-one?
The IUPAC name of 3-[(3R)-1-(2-ethylbutyl)piperidin-3-yl]-5-methyl-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-benzimidazol-2-one (CID 155272782) is 3-[(3R)-1-(2-ethylbutyl)piperidin-3-yl]-5-methyl-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[(3R)-1-(2-ethylbutyl)piperidin-3-yl]-5-methyl-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-[(3R)-1-(2-ethylbutyl)piperidin-3-yl]-5-methyl-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-benzimidazol-2-one is CCC(CC)CN1CCC[C@@H](n2c(=O)[nH]c3cc(-c4cc(C)c5ncnn5c4)c(C)cc32)C1.
What is the InChIKey of 3-[(3R)-1-(2-ethylbutyl)piperidin-3-yl]-5-methyl-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-benzimidazol-2-one?
The InChIKey is PJURMMHTFJKSPM-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H34N6O/c1-5-19(6-2)13-30-9-7-8-21(15-30)32-24-11-17(3)22(12-23(24)29-26(32)33)20-10-18(4)25-27-16-28-31(25)14-20/h10-12,14,16,19,21H,5-9,13,15H2,1-4H3,(H,29,33)/t21-/m1/s1.
What are the key properties of 3-[(3R)-1-(2-ethylbutyl)piperidin-3-yl]-5-methyl-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-benzimidazol-2-one?
3-[(3R)-1-(2-ethylbutyl)piperidin-3-yl]-5-methyl-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-benzimidazol-2-one has a molecular weight of 446.60 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(2-ethylbutyl)piperidin-3-yl]-5-methyl-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-benzimidazol-2-one is sourced from PubChem (CID 155272782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).