methyl 2-[9-(furan-3-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-3-yl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate

C33H26N4O4 — CID 102293315

About methyl 2-[9-(furan-3-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-3-yl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate

methyl 2-[9-(furan-3-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-3-yl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 102293315) has the molecular formula C33H26N4O4 and a molecular weight of 542.60 g/mol. Its IUPAC name is methyl 2-[9-(furan-3-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-3-yl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[9-(furan-3-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-3-yl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate
• PubChem CID: 102293315
• Molecular Formula: C33H26N4O4
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.20
• IUPAC Name: methyl 2-[9-(furan-3-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-3-yl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)nc(-c1cccc3c1N1CCc4cccc(c41)C(c1ccoc1)N3)n2Cc1ccco1
• InChI: InChI=1S/C33H26N4O4/c1-39-33(38)21-10-11-28-27(17-21)35-32(37(28)18-23-6-4-15-41-23)25-8-3-9-26-31(25)36-14-12-20-5-2-7-24(30(20)36)29(34-26)22-13-16-40-19-22/h2-11,13,15-17,19,29,34H,12,14,18H2,1H3
• InChIKey: YHZVFRQWKDJELE-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 85.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[9-(furan-3-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-3-yl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[9-(furan-3-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-3-yl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate (CID 102293315) is methyl 2-[9-(furan-3-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-3-yl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[9-(furan-3-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-3-yl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[9-(furan-3-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-3-yl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(-c1cccc3c1N1CCc4cccc(c41)C(c1ccoc1)N3)n2Cc1ccco1.

What is the InChIKey of methyl 2-[9-(furan-3-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-3-yl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate?

The InChIKey is YHZVFRQWKDJELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O4/c1-39-33(38)21-10-11-28-27(17-21)35-32(37(28)18-23-6-4-15-41-23)25-8-3-9-26-31(25)36-14-12-20-5-2-7-24(30(20)36)29(34-26)22-13-16-40-19-22/h2-11,13,15-17,19,29,34H,12,14,18H2,1H3.

What are the key properties of methyl 2-[9-(furan-3-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-3-yl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate?

methyl 2-[9-(furan-3-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-3-yl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 542.60 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[9-(furan-3-yl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-3-yl]-1-(furan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 102293315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).