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

C26H34N6O2 — CID 155272707

IUPAC3-[(3R)-1-(2,2-dimethylpropyl)piperidin-3-yl]-5-ethyl-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-benzimidazol-2-one
SMILESCCc1cc2c(cc1-c1cc(OC)c3ncnn3c1)[nH]c(=O)n2[C@@H]1CCCN(CC(C)(C)C)C1
InChIInChI=1S/C26H34N6O2/c1-6-17-10-22-21(12-20(17)18-11-23(34-5)24-27-16-28-31(24)13-18)29-25(33)32(22)19-8-7-9-30(14-19)15-26(2,3)4/h10-13,16,19H,6-9,14-15H2,1-5H3,(H,29,33)/t19-/m1/s1
InChIKeyODMPQSOXSORTCG-LJQANCHMSA-N
MW462.60 g/mol
LogP4.29
Rot. Bonds5

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

3-[(3R)-1-(2,2-dimethylpropyl)piperidin-3-yl]-5-ethyl-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-benzimidazol-2-one (PubChem CID 155272707) has the molecular formula C26H34N6O2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 3-[(3R)-1-(2,2-dimethylpropyl)piperidin-3-yl]-5-ethyl-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[(3R)-1-(2,2-dimethylpropyl)piperidin-3-yl]-5-ethyl-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-benzimidazol-2-one
PubChem CID155272707
Molecular FormulaC26H34N6O2
Molecular Weight462.60 g/mol
Exact Mass462.27
IUPAC Name3-[(3R)-1-(2,2-dimethylpropyl)piperidin-3-yl]-5-ethyl-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-benzimidazol-2-one
SMILESCCc1cc2c(cc1-c1cc(OC)c3ncnn3c1)[nH]c(=O)n2[C@@H]1CCCN(CC(C)(C)C)C1
InChIInChI=1S/C26H34N6O2/c1-6-17-10-22-21(12-20(17)18-11-23(34-5)24-27-16-28-31(24)13-18)29-25(33)32(22)19-8-7-9-30(14-19)15-26(2,3)4/h10-13,16,19H,6-9,14-15H2,1-5H3,(H,29,33)/t19-/m1/s1
InChIKeyODMPQSOXSORTCG-LJQANCHMSA-N
XLogP4.29
TPSA80.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(2,2-dimethylpropyl)piperidin-3-yl]-5-ethyl-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-benzimidazol-2-one?
The IUPAC name of 3-[(3R)-1-(2,2-dimethylpropyl)piperidin-3-yl]-5-ethyl-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-benzimidazol-2-one (CID 155272707) is 3-[(3R)-1-(2,2-dimethylpropyl)piperidin-3-yl]-5-ethyl-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[(3R)-1-(2,2-dimethylpropyl)piperidin-3-yl]-5-ethyl-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-[(3R)-1-(2,2-dimethylpropyl)piperidin-3-yl]-5-ethyl-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-benzimidazol-2-one is CCc1cc2c(cc1-c1cc(OC)c3ncnn3c1)[nH]c(=O)n2[C@@H]1CCCN(CC(C)(C)C)C1.
What is the InChIKey of 3-[(3R)-1-(2,2-dimethylpropyl)piperidin-3-yl]-5-ethyl-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-benzimidazol-2-one?
The InChIKey is ODMPQSOXSORTCG-LJQANCHMSA-N. The full InChI is InChI=1S/C26H34N6O2/c1-6-17-10-22-21(12-20(17)18-11-23(34-5)24-27-16-28-31(24)13-18)29-25(33)32(22)19-8-7-9-30(14-19)15-26(2,3)4/h10-13,16,19H,6-9,14-15H2,1-5H3,(H,29,33)/t19-/m1/s1.
What are the key properties of 3-[(3R)-1-(2,2-dimethylpropyl)piperidin-3-yl]-5-ethyl-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-benzimidazol-2-one?
3-[(3R)-1-(2,2-dimethylpropyl)piperidin-3-yl]-5-ethyl-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-benzimidazol-2-one has a molecular weight of 462.60 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(2,2-dimethylpropyl)piperidin-3-yl]-5-ethyl-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-benzimidazol-2-one is sourced from PubChem (CID 155272707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).