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

C36H30N4O4 — CID 102293314

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

methyl 1-(furan-2-ylmethyl)-2-[9-(4-methoxyphenyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-3-yl]benzimidazole-5-carboxylate (PubChem CID 102293314) has the molecular formula C36H30N4O4 and a molecular weight of 582.66 g/mol. Its IUPAC name is methyl 1-(furan-2-ylmethyl)-2-[9-(4-methoxyphenyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-3-yl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(furan-2-ylmethyl)-2-[9-(4-methoxyphenyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-3-yl]benzimidazole-5-carboxylate
• PubChem CID: 102293314
• Molecular Formula: C36H30N4O4
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.23
• IUPAC Name: methyl 1-(furan-2-ylmethyl)-2-[9-(4-methoxyphenyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-3-yl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)nc(-c1cccc3c1N1CCc4cccc(c41)C(c1ccc(OC)cc1)N3)n2Cc1ccco1
• InChI: InChI=1S/C36H30N4O4/c1-42-25-14-11-22(12-15-25)32-27-8-3-6-23-17-18-39(33(23)27)34-28(9-4-10-29(34)37-32)35-38-30-20-24(36(41)43-2)13-16-31(30)40(35)21-26-7-5-19-44-26/h3-16,19-20,32,37H,17-18,21H2,1-2H3
• InChIKey: MEUARPTYVWMUEA-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 81.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 1-(furan-2-ylmethyl)-2-[9-(4-methoxyphenyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-3-yl]benzimidazole-5-carboxylate (CID 102293314) is methyl 1-(furan-2-ylmethyl)-2-[9-(4-methoxyphenyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-3-yl]benzimidazole-5-carboxylate.

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

The canonical SMILES for methyl 1-(furan-2-ylmethyl)-2-[9-(4-methoxyphenyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-3-yl]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(-c1cccc3c1N1CCc4cccc(c41)C(c1ccc(OC)cc1)N3)n2Cc1ccco1.

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

The InChIKey is MEUARPTYVWMUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4O4/c1-42-25-14-11-22(12-15-25)32-27-8-3-6-23-17-18-39(33(23)27)34-28(9-4-10-29(34)37-32)35-38-30-20-24(36(41)43-2)13-16-31(30)40(35)21-26-7-5-19-44-26/h3-16,19-20,32,37H,17-18,21H2,1-2H3.

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

methyl 1-(furan-2-ylmethyl)-2-[9-(4-methoxyphenyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-3-yl]benzimidazole-5-carboxylate has a molecular weight of 582.66 g/mol, XLogP of 7.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(furan-2-ylmethyl)-2-[9-(4-methoxyphenyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-3-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 102293314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).