methyl 2-[(12-chloro-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-(dimethylamino)ethoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C39H41ClN4O6 — CID 166136386

About methyl 2-[(12-chloro-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-(dimethylamino)ethoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[(12-chloro-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-(dimethylamino)ethoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 166136386) has the molecular formula C39H41ClN4O6 and a molecular weight of 697.23 g/mol. Its IUPAC name is methyl 2-[(12-chloro-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-(dimethylamino)ethoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(12-chloro-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-(dimethylamino)ethoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 166136386
• Molecular Formula: C39H41ClN4O6
• Molecular Weight: 697.23 g/mol
• Exact Mass: 696.27
• IUPAC Name: methyl 2-[(12-chloro-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-(dimethylamino)ethoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1cc(OCCN(C)C)c2nc(Cc3ccc4cc3COCCc3cc(Cl)ccc3COc3cccc-4n3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C39H41ClN4O6/c1-43(2)13-16-49-35-20-29(39(45)46-3)19-34-38(35)42-36(44(34)22-32-12-15-48-32)21-25-7-8-27-17-30(25)23-47-14-11-26-18-31(40)10-9-28(26)24-50-37-6-4-5-33(27)41-37/h4-10,17-20,32H,11-16,21-24H2,1-3H3/t32-/m0/s1
• InChIKey: WRKRCDJXRDJYJC-YTTGMZPUSA-N
• XLogP: 6.51
• TPSA: 97.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.23
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(12-chloro-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-(dimethylamino)ethoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[(12-chloro-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-(dimethylamino)ethoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 166136386) is methyl 2-[(12-chloro-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-(dimethylamino)ethoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[(12-chloro-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-(dimethylamino)ethoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[(12-chloro-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-(dimethylamino)ethoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1cc(OCCN(C)C)c2nc(Cc3ccc4cc3COCCc3cc(Cl)ccc3COc3cccc-4n3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of methyl 2-[(12-chloro-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-(dimethylamino)ethoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is WRKRCDJXRDJYJC-YTTGMZPUSA-N. The full InChI is InChI=1S/C39H41ClN4O6/c1-43(2)13-16-49-35-20-29(39(45)46-3)19-34-38(35)42-36(44(34)22-32-12-15-48-32)21-25-7-8-27-17-30(25)23-47-14-11-26-18-31(40)10-9-28(26)24-50-37-6-4-5-33(27)41-37/h4-10,17-20,32H,11-16,21-24H2,1-3H3/t32-/m0/s1.

What are the key properties of methyl 2-[(12-chloro-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-(dimethylamino)ethoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

methyl 2-[(12-chloro-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-(dimethylamino)ethoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 697.23 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(12-chloro-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-(dimethylamino)ethoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 166136386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).