ethane;N-methyl-4-[20-[[6-methyl-1-(oxetan-2-ylmethyl)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-nonaen-12-yl]benzamide

C44H46N4O4 — CID 166136275

About ethane;N-methyl-4-[20-[[6-methyl-1-(oxetan-2-ylmethyl)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-nonaen-12-yl]benzamide

ethane;N-methyl-4-[20-[[6-methyl-1-(oxetan-2-ylmethyl)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-nonaen-12-yl]benzamide (PubChem CID 166136275) has the molecular formula C44H46N4O4 and a molecular weight of 694.88 g/mol. Its IUPAC name is ethane;N-methyl-4-[20-[[6-methyl-1-(oxetan-2-ylmethyl)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-nonaen-12-yl]benzamide.

Molecular Properties

• Compound Name: ethane;N-methyl-4-[20-[[6-methyl-1-(oxetan-2-ylmethyl)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-nonaen-12-yl]benzamide
• PubChem CID: 166136275
• Molecular Formula: C44H46N4O4
• Molecular Weight: 694.88 g/mol
• Exact Mass: 694.35
• IUPAC Name: ethane;N-methyl-4-[20-[[6-methyl-1-(oxetan-2-ylmethyl)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-nonaen-12-yl]benzamide
• SMILES: CC.CNC(=O)c1ccc(-c2ccc3c(c2)CCCOc2cc(ccc2Cc2nc4ccc(C)cc4n2CC2CCO2)-c2cccc(n2)OC3)cc1
• InChI: InChI=1S/C42H40N4O4.C2H6/c1-27-8-17-37-38(21-27)46(25-35-18-20-48-35)40(44-37)24-33-15-14-32-23-39(33)49-19-4-5-30-22-31(28-9-11-29(12-10-28)42(47)43-2)13-16-34(30)26-50-41-7-3-6-36(32)45-41;1-2/h3,6-17,21-23,35H,4-5,18-20,24-26H2,1-2H3,(H,43,47);1-2H3
• InChIKey: PIICFQXJIGCIFW-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.88
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-4-[20-[[6-methyl-1-(oxetan-2-ylmethyl)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-nonaen-12-yl]benzamide?

The IUPAC name of ethane;N-methyl-4-[20-[[6-methyl-1-(oxetan-2-ylmethyl)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-nonaen-12-yl]benzamide (CID 166136275) is ethane;N-methyl-4-[20-[[6-methyl-1-(oxetan-2-ylmethyl)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-nonaen-12-yl]benzamide.

What is the SMILES notation for ethane;N-methyl-4-[20-[[6-methyl-1-(oxetan-2-ylmethyl)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-nonaen-12-yl]benzamide?

The canonical SMILES for ethane;N-methyl-4-[20-[[6-methyl-1-(oxetan-2-ylmethyl)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-nonaen-12-yl]benzamide is CC.CNC(=O)c1ccc(-c2ccc3c(c2)CCCOc2cc(ccc2Cc2nc4ccc(C)cc4n2CC2CCO2)-c2cccc(n2)OC3)cc1.

What is the InChIKey of ethane;N-methyl-4-[20-[[6-methyl-1-(oxetan-2-ylmethyl)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-nonaen-12-yl]benzamide?

The InChIKey is PIICFQXJIGCIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N4O4.C2H6/c1-27-8-17-37-38(21-27)46(25-35-18-20-48-35)40(44-37)24-33-15-14-32-23-39(33)49-19-4-5-30-22-31(28-9-11-29(12-10-28)42(47)43-2)13-16-34(30)26-50-41-7-3-6-36(32)45-41;1-2/h3,6-17,21-23,35H,4-5,18-20,24-26H2,1-2H3,(H,43,47);1-2H3.

What are the key properties of ethane;N-methyl-4-[20-[[6-methyl-1-(oxetan-2-ylmethyl)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-nonaen-12-yl]benzamide?

ethane;N-methyl-4-[20-[[6-methyl-1-(oxetan-2-ylmethyl)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-nonaen-12-yl]benzamide has a molecular weight of 694.88 g/mol, XLogP of 8.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-methyl-4-[20-[[6-methyl-1-(oxetan-2-ylmethyl)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-nonaen-12-yl]benzamide is sourced from PubChem (CID 166136275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).