20-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-7,17-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

C35H32N4O3 — CID 166136107

About 20-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-7,17-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-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-7,17-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 166136107) has the molecular formula C35H32N4O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is 20-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-7,17-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-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-7,17-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: 166136107
• Molecular Formula: C35H32N4O3
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.25
• IUPAC Name: 20-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-7,17-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: Cc1ccc2nc(Cc3ccc4cc3COCCc3cc(C#N)ccc3COc3cccc-4n3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C35H32N4O3/c1-23-5-10-32-33(15-23)39(20-30-12-14-41-30)34(37-32)18-25-8-9-27-17-29(25)21-40-13-11-26-16-24(19-36)6-7-28(26)22-42-35-4-2-3-31(27)38-35/h2-10,15-17,30H,11-14,18,20-22H2,1H3
• InChIKey: WWZVUYDIYZHVCO-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 82.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 20-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-7,17-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-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-7,17-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 166136107) is 20-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-7,17-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-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-7,17-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-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-7,17-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 Cc1ccc2nc(Cc3ccc4cc3COCCc3cc(C#N)ccc3COc3cccc-4n3)n(CC3CCO3)c2c1.

What is the InChIKey of 20-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-7,17-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 WWZVUYDIYZHVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O3/c1-23-5-10-32-33(15-23)39(20-30-12-14-41-30)34(37-32)18-25-8-9-27-17-29(25)21-40-13-11-26-16-24(19-36)6-7-28(26)22-42-35-4-2-3-31(27)38-35/h2-10,15-17,30H,11-14,18,20-22H2,1H3.

What are the key properties of 20-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-7,17-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-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-7,17-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 556.67 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-7,17-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 166136107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).