2-[(12-cyano-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-nonaen-20-yl)methyl]-7-(2-methoxyethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C38H36N4O7 — CID 166136422

About 2-[(12-cyano-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-nonaen-20-yl)methyl]-7-(2-methoxyethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[(12-cyano-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-nonaen-20-yl)methyl]-7-(2-methoxyethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166136422) has the molecular formula C38H36N4O7 and a molecular weight of 660.73 g/mol. Its IUPAC name is 2-[(12-cyano-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-nonaen-20-yl)methyl]-7-(2-methoxyethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(12-cyano-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-nonaen-20-yl)methyl]-7-(2-methoxyethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166136422
• Molecular Formula: C38H36N4O7
• Molecular Weight: 660.73 g/mol
• Exact Mass: 660.26
• IUPAC Name: 2-[(12-cyano-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-nonaen-20-yl)methyl]-7-(2-methoxyethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: COCCOc1cc(C(=O)O)cc2c1nc(Cc1ccc3cc1COCCc1cc(C#N)ccc1COc1cccc-3n1)n2C[C@@H]1CCO1
• InChI: InChI=1S/C38H36N4O7/c1-45-13-14-48-34-18-29(38(43)44)17-33-37(34)41-35(42(33)21-31-10-12-47-31)19-25-7-8-27-16-30(25)22-46-11-9-26-15-24(20-39)5-6-28(26)23-49-36-4-2-3-32(27)40-36/h2-8,15-18,31H,9-14,19,21-23H2,1H3,(H,43,44)/t31-/m0/s1
• InChIKey: DJPKYKGTTLRNNI-HKBQPEDESA-N
• XLogP: 5.72
• TPSA: 137.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.73
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(12-cyano-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-nonaen-20-yl)methyl]-7-(2-methoxyethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[(12-cyano-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-nonaen-20-yl)methyl]-7-(2-methoxyethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166136422) is 2-[(12-cyano-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-nonaen-20-yl)methyl]-7-(2-methoxyethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[(12-cyano-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-nonaen-20-yl)methyl]-7-(2-methoxyethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[(12-cyano-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-nonaen-20-yl)methyl]-7-(2-methoxyethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is COCCOc1cc(C(=O)O)cc2c1nc(Cc1ccc3cc1COCCc1cc(C#N)ccc1COc1cccc-3n1)n2C[C@@H]1CCO1.

What is the InChIKey of 2-[(12-cyano-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-nonaen-20-yl)methyl]-7-(2-methoxyethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is DJPKYKGTTLRNNI-HKBQPEDESA-N. The full InChI is InChI=1S/C38H36N4O7/c1-45-13-14-48-34-18-29(38(43)44)17-33-37(34)41-35(42(33)21-31-10-12-47-31)19-25-7-8-27-16-30(25)22-46-11-9-26-15-24(20-39)5-6-28(26)23-49-36-4-2-3-32(27)40-36/h2-8,15-18,31H,9-14,19,21-23H2,1H3,(H,43,44)/t31-/m0/s1.

What are the key properties of 2-[(12-cyano-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-nonaen-20-yl)methyl]-7-(2-methoxyethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[(12-cyano-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-nonaen-20-yl)methyl]-7-(2-methoxyethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 660.73 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(12-cyano-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-nonaen-20-yl)methyl]-7-(2-methoxyethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166136422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).