3-[2-[[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one

C33H31ClN6O5 — CID 178060250

About 3-[2-[[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one

3-[2-[[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 178060250) has the molecular formula C33H31ClN6O5 and a molecular weight of 627.10 g/mol. Its IUPAC name is 3-[2-[[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[2-[[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 178060250
• Molecular Formula: C33H31ClN6O5
• Molecular Weight: 627.10 g/mol
• Exact Mass: 626.20
• IUPAC Name: 3-[2-[[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CC1(c2ccc(Cl)cn2)Oc2cccc(C3C4CC3CN(Cc3nc5ccc(-c6noc(=O)[nH]6)cc5n3C[C@@H]3CCO3)C4)c2O1
• InChI: InChI=1S/C33H31ClN6O5/c1-33(27-8-6-21(34)13-35-27)43-26-4-2-3-23(30(26)44-33)29-19-11-20(29)15-39(14-19)17-28-36-24-7-5-18(31-37-32(41)45-38-31)12-25(24)40(28)16-22-9-10-42-22/h2-8,12-13,19-20,22,29H,9-11,14-17H2,1H3,(H,37,38,41)/t19?,20?,22-,29?,33?/m0/s1
• InChIKey: OUFUFXFXLCTAIP-IHXYUODVSA-N
• XLogP: 5.10
• TPSA: 120.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.10
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[2-[[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one (CID 178060250) is 3-[2-[[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[2-[[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[2-[[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one is CC1(c2ccc(Cl)cn2)Oc2cccc(C3C4CC3CN(Cc3nc5ccc(-c6noc(=O)[nH]6)cc5n3C[C@@H]3CCO3)C4)c2O1.

What is the InChIKey of 3-[2-[[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is OUFUFXFXLCTAIP-IHXYUODVSA-N. The full InChI is InChI=1S/C33H31ClN6O5/c1-33(27-8-6-21(34)13-35-27)43-26-4-2-3-23(30(26)44-33)29-19-11-20(29)15-39(14-19)17-28-36-24-7-5-18(31-37-32(41)45-38-31)12-25(24)40(28)16-22-9-10-42-22/h2-8,12-13,19-20,22,29H,9-11,14-17H2,1H3,(H,37,38,41)/t19?,20?,22-,29?,33?/m0/s1.

What are the key properties of 3-[2-[[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one?

3-[2-[[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 627.10 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 178060250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).