20-[[4-methoxy-1-[[(2S)-oxetan-2-yl]methyl]-6-(2H-tetrazol-5-yl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaene-12-carbonitrile

C36H32N8O4 — CID 166136080

About 20-[[4-methoxy-1-[[(2S)-oxetan-2-yl]methyl]-6-(2H-tetrazol-5-yl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaene-12-carbonitrile

20-[[4-methoxy-1-[[(2S)-oxetan-2-yl]methyl]-6-(2H-tetrazol-5-yl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaene-12-carbonitrile (PubChem CID 166136080) has the molecular formula C36H32N8O4 and a molecular weight of 640.70 g/mol. Its IUPAC name is 20-[[4-methoxy-1-[[(2S)-oxetan-2-yl]methyl]-6-(2H-tetrazol-5-yl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaene-12-carbonitrile.

Molecular Properties

• Compound Name: 20-[[4-methoxy-1-[[(2S)-oxetan-2-yl]methyl]-6-(2H-tetrazol-5-yl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaene-12-carbonitrile
• PubChem CID: 166136080
• Molecular Formula: C36H32N8O4
• Molecular Weight: 640.70 g/mol
• Exact Mass: 640.25
• IUPAC Name: 20-[[4-methoxy-1-[[(2S)-oxetan-2-yl]methyl]-6-(2H-tetrazol-5-yl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaene-12-carbonitrile
• SMILES: COc1cc(-c2nn[nH]n2)cc2c1nc(Cc1ccc3cc1OCCCc1cc(C#N)ccc1COc1cccc-3n1)n2C[C@@H]1CCO1
• InChI: InChI=1S/C36H32N8O4/c1-45-32-17-27(36-40-42-43-41-36)15-30-35(32)39-33(44(30)20-28-11-13-46-28)18-25-10-9-24-16-31(25)47-12-3-4-23-14-22(19-37)7-8-26(23)21-48-34-6-2-5-29(24)38-34/h2,5-10,14-17,28H,3-4,11-13,18,20-21H2,1H3,(H,40,41,42,43)/t28-/m0/s1
• InChIKey: DHVTYHCSVZBNNK-NDEPHWFRSA-N
• XLogP: 5.44
• TPSA: 145.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	640.70
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 20-[[4-methoxy-1-[[(2S)-oxetan-2-yl]methyl]-6-(2H-tetrazol-5-yl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaene-12-carbonitrile?

The IUPAC name of 20-[[4-methoxy-1-[[(2S)-oxetan-2-yl]methyl]-6-(2H-tetrazol-5-yl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaene-12-carbonitrile (CID 166136080) is 20-[[4-methoxy-1-[[(2S)-oxetan-2-yl]methyl]-6-(2H-tetrazol-5-yl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaene-12-carbonitrile.

What is the SMILES notation for 20-[[4-methoxy-1-[[(2S)-oxetan-2-yl]methyl]-6-(2H-tetrazol-5-yl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaene-12-carbonitrile?

The canonical SMILES for 20-[[4-methoxy-1-[[(2S)-oxetan-2-yl]methyl]-6-(2H-tetrazol-5-yl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaene-12-carbonitrile is COc1cc(-c2nn[nH]n2)cc2c1nc(Cc1ccc3cc1OCCCc1cc(C#N)ccc1COc1cccc-3n1)n2C[C@@H]1CCO1.

What is the InChIKey of 20-[[4-methoxy-1-[[(2S)-oxetan-2-yl]methyl]-6-(2H-tetrazol-5-yl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaene-12-carbonitrile?

The InChIKey is DHVTYHCSVZBNNK-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H32N8O4/c1-45-32-17-27(36-40-42-43-41-36)15-30-35(32)39-33(44(30)20-28-11-13-46-28)18-25-10-9-24-16-31(25)47-12-3-4-23-14-22(19-37)7-8-26(23)21-48-34-6-2-5-29(24)38-34/h2,5-10,14-17,28H,3-4,11-13,18,20-21H2,1H3,(H,40,41,42,43)/t28-/m0/s1.

What are the key properties of 20-[[4-methoxy-1-[[(2S)-oxetan-2-yl]methyl]-6-(2H-tetrazol-5-yl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaene-12-carbonitrile?

20-[[4-methoxy-1-[[(2S)-oxetan-2-yl]methyl]-6-(2H-tetrazol-5-yl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaene-12-carbonitrile has a molecular weight of 640.70 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[[4-methoxy-1-[[(2S)-oxetan-2-yl]methyl]-6-(2H-tetrazol-5-yl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaene-12-carbonitrile is sourced from PubChem (CID 166136080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).