4-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4,5-di(cinnolin-3-yl)-3-[6-(furan-2-yl)-4-(1,2-oxazol-3-yl)-1-pyrazin-2-yl-3-(1H-pyrazol-3-yl)-7-(1H-tetrazol-5-yl)-5-thiophen-2-yl-2-(1H-triazol-4-yl)indazol-3-yl]-1-(1H-indol-2-yl)-3-isoquinolin-1-yl-6-(1,3-oxazol-2-yl)-4-(1H-pyrrol-2-yl)-3a-quinolin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-5-(1,2-thiazol-3-yl)-7a-(1,3-thiazol-2-yl)indazol-7-yl]oxadiazole

C116H76N32O5S3 — CID 154638029

About 4-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4,5-di(cinnolin-3-yl)-3-[6-(furan-2-yl)-4-(1,2-oxazol-3-yl)-1-pyrazin-2-yl-3-(1H-pyrazol-3-yl)-7-(1H-tetrazol-5-yl)-5-thiophen-2-yl-2-(1H-triazol-4-yl)indazol-3-yl]-1-(1H-indol-2-yl)-3-isoquinolin-1-yl-6-(1,3-oxazol-2-yl)-4-(1H-pyrrol-2-yl)-3a-quinolin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-5-(1,2-thiazol-3-yl)-7a-(1,3-thiazol-2-yl)indazol-7-yl]oxadiazole

4-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4,5-di(cinnolin-3-yl)-3-[6-(furan-2-yl)-4-(1,2-oxazol-3-yl)-1-pyrazin-2-yl-3-(1H-pyrazol-3-yl)-7-(1H-tetrazol-5-yl)-5-thiophen-2-yl-2-(1H-triazol-4-yl)indazol-3-yl]-1-(1H-indol-2-yl)-3-isoquinolin-1-yl-6-(1,3-oxazol-2-yl)-4-(1H-pyrrol-2-yl)-3a-quinolin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-5-(1,2-thiazol-3-yl)-7a-(1,3-thiazol-2-yl)indazol-7-yl]oxadiazole (PubChem CID 154638029) has the molecular formula C116H76N32O5S3 and a molecular weight of 2094.30 g/mol. Its IUPAC name is 4-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4,5-di(cinnolin-3-yl)-3-[6-(furan-2-yl)-4-(1,2-oxazol-3-yl)-1-pyrazin-2-yl-3-(1H-pyrazol-3-yl)-7-(1H-tetrazol-5-yl)-5-thiophen-2-yl-2-(1H-triazol-4-yl)indazol-3-yl]-1-(1H-indol-2-yl)-3-isoquinolin-1-yl-6-(1,3-oxazol-2-yl)-4-(1H-pyrrol-2-yl)-3a-quinolin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-5-(1,2-thiazol-3-yl)-7a-(1,3-thiazol-2-yl)indazol-7-yl]oxadiazole.

Molecular Properties

• Compound Name: 4-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4,5-di(cinnolin-3-yl)-3-[6-(furan-2-yl)-4-(1,2-oxazol-3-yl)-1-pyrazin-2-yl-3-(1H-pyrazol-3-yl)-7-(1H-tetrazol-5-yl)-5-thiophen-2-yl-2-(1H-triazol-4-yl)indazol-3-yl]-1-(1H-indol-2-yl)-3-isoquinolin-1-yl-6-(1,3-oxazol-2-yl)-4-(1H-pyrrol-2-yl)-3a-quinolin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-5-(1,2-thiazol-3-yl)-7a-(1,3-thiazol-2-yl)indazol-7-yl]oxadiazole
• PubChem CID: 154638029
• Molecular Formula: C116H76N32O5S3
• Molecular Weight: 2094.30 g/mol
• Exact Mass: 2092.58
• IUPAC Name: 4-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4,5-di(cinnolin-3-yl)-3-[6-(furan-2-yl)-4-(1,2-oxazol-3-yl)-1-pyrazin-2-yl-3-(1H-pyrazol-3-yl)-7-(1H-tetrazol-5-yl)-5-thiophen-2-yl-2-(1H-triazol-4-yl)indazol-3-yl]-1-(1H-indol-2-yl)-3-isoquinolin-1-yl-6-(1,3-oxazol-2-yl)-4-(1H-pyrrol-2-yl)-3a-quinolin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-5-(1,2-thiazol-3-yl)-7a-(1,3-thiazol-2-yl)indazol-7-yl]oxadiazole
• SMILES: c1c[nH]c(C2(c3cc4ccccc4nn3)C(c3cc4ccccc4nn3)(c3ccsn3)C(c3cc4ccccc4o3)(c3ncco3)C(c3conn3)(c3nc4ccccc4[nH]3)C3(c4nccs4)N(c4cc5ccccc5[nH]4)N(C4NCCc5ccccc54)C(c4nccc5ccccc45)(C4(c5cc[nH]n5)c5c(-c6ccon6)c(-c6cccs6)c(-c6ccco6)c(-c6nnn[nH]6)c5N(c5cnccn5)N4c4c[nH]nn4)C23c2ccc3ccccc3n2)c1
• InChI: InChI=1S/C116H76N32O5S3/c1-8-27-74-67(20-1)41-47-120-103(74)115(113(88-43-49-124-132-88)101-97(82-44-55-151-139-82)99(85-37-19-57-154-85)98(84-36-18-54-149-84)100(104-137-142-143-138-104)102(101)145(95-64-117-50-51-119-95)146(113)96-65-125-141-136-96)114(89-40-39-69-22-3-10-29-76(69)126-89)110(86-38-17-46-118-86,91-61-71-24-6-13-32-79(71)131-134-91)109(87-45-58-156-140-87,90-60-70-23-5-12-31-78(70)130-133-90)112(107-122-52-56-150-107,93-62-73-26-7-16-35-83(73)153-93)111(92-66-152-144-135-92,106-128-80-33-14-15-34-81(80)129-106)116(114,108-123-53-59-155-108)147(94-63-72-25-4-11-30-77(72)127-94)148(115)105-75-28-9-2-21-68(75)42-48-121-105/h1-41,43-47,49-66,105,118,121,127H,42,48H2,(H,124,132)(H,128,129)(H,125,136,141)(H,137,138,142,143)
• InChIKey: RYKLBXDMKSYZEJ-UHFFFAOYSA-N
• XLogP: 20.93
• TPSA: 456.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 21
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2094.30
LogP ≤ 5	20.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 4-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4,5-di(cinnolin-3-yl)-3-[6-(furan-2-yl)-4-(1,2-oxazol-3-yl)-1-pyrazin-2-yl-3-(1H-pyrazol-3-yl)-7-(1H-tetrazol-5-yl)-5-thiophen-2-yl-2-(1H-triazol-4-yl)indazol-3-yl]-1-(1H-indol-2-yl)-3-isoquinolin-1-yl-6-(1,3-oxazol-2-yl)-4-(1H-pyrrol-2-yl)-3a-quinolin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-5-(1,2-thiazol-3-yl)-7a-(1,3-thiazol-2-yl)indazol-7-yl]oxadiazole?

The IUPAC name of 4-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4,5-di(cinnolin-3-yl)-3-[6-(furan-2-yl)-4-(1,2-oxazol-3-yl)-1-pyrazin-2-yl-3-(1H-pyrazol-3-yl)-7-(1H-tetrazol-5-yl)-5-thiophen-2-yl-2-(1H-triazol-4-yl)indazol-3-yl]-1-(1H-indol-2-yl)-3-isoquinolin-1-yl-6-(1,3-oxazol-2-yl)-4-(1H-pyrrol-2-yl)-3a-quinolin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-5-(1,2-thiazol-3-yl)-7a-(1,3-thiazol-2-yl)indazol-7-yl]oxadiazole (CID 154638029) is 4-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4,5-di(cinnolin-3-yl)-3-[6-(furan-2-yl)-4-(1,2-oxazol-3-yl)-1-pyrazin-2-yl-3-(1H-pyrazol-3-yl)-7-(1H-tetrazol-5-yl)-5-thiophen-2-yl-2-(1H-triazol-4-yl)indazol-3-yl]-1-(1H-indol-2-yl)-3-isoquinolin-1-yl-6-(1,3-oxazol-2-yl)-4-(1H-pyrrol-2-yl)-3a-quinolin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-5-(1,2-thiazol-3-yl)-7a-(1,3-thiazol-2-yl)indazol-7-yl]oxadiazole.

What is the SMILES notation for 4-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4,5-di(cinnolin-3-yl)-3-[6-(furan-2-yl)-4-(1,2-oxazol-3-yl)-1-pyrazin-2-yl-3-(1H-pyrazol-3-yl)-7-(1H-tetrazol-5-yl)-5-thiophen-2-yl-2-(1H-triazol-4-yl)indazol-3-yl]-1-(1H-indol-2-yl)-3-isoquinolin-1-yl-6-(1,3-oxazol-2-yl)-4-(1H-pyrrol-2-yl)-3a-quinolin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-5-(1,2-thiazol-3-yl)-7a-(1,3-thiazol-2-yl)indazol-7-yl]oxadiazole?

The canonical SMILES for 4-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4,5-di(cinnolin-3-yl)-3-[6-(furan-2-yl)-4-(1,2-oxazol-3-yl)-1-pyrazin-2-yl-3-(1H-pyrazol-3-yl)-7-(1H-tetrazol-5-yl)-5-thiophen-2-yl-2-(1H-triazol-4-yl)indazol-3-yl]-1-(1H-indol-2-yl)-3-isoquinolin-1-yl-6-(1,3-oxazol-2-yl)-4-(1H-pyrrol-2-yl)-3a-quinolin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-5-(1,2-thiazol-3-yl)-7a-(1,3-thiazol-2-yl)indazol-7-yl]oxadiazole is c1c[nH]c(C2(c3cc4ccccc4nn3)C(c3cc4ccccc4nn3)(c3ccsn3)C(c3cc4ccccc4o3)(c3ncco3)C(c3conn3)(c3nc4ccccc4[nH]3)C3(c4nccs4)N(c4cc5ccccc5[nH]4)N(C4NCCc5ccccc54)C(c4nccc5ccccc45)(C4(c5cc[nH]n5)c5c(-c6ccon6)c(-c6cccs6)c(-c6ccco6)c(-c6nnn[nH]6)c5N(c5cnccn5)N4c4c[nH]nn4)C23c2ccc3ccccc3n2)c1.

What is the InChIKey of 4-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4,5-di(cinnolin-3-yl)-3-[6-(furan-2-yl)-4-(1,2-oxazol-3-yl)-1-pyrazin-2-yl-3-(1H-pyrazol-3-yl)-7-(1H-tetrazol-5-yl)-5-thiophen-2-yl-2-(1H-triazol-4-yl)indazol-3-yl]-1-(1H-indol-2-yl)-3-isoquinolin-1-yl-6-(1,3-oxazol-2-yl)-4-(1H-pyrrol-2-yl)-3a-quinolin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-5-(1,2-thiazol-3-yl)-7a-(1,3-thiazol-2-yl)indazol-7-yl]oxadiazole?

The InChIKey is RYKLBXDMKSYZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H76N32O5S3/c1-8-27-74-67(20-1)41-47-120-103(74)115(113(88-43-49-124-132-88)101-97(82-44-55-151-139-82)99(85-37-19-57-154-85)98(84-36-18-54-149-84)100(104-137-142-143-138-104)102(101)145(95-64-117-50-51-119-95)146(113)96-65-125-141-136-96)114(89-40-39-69-22-3-10-29-76(69)126-89)110(86-38-17-46-118-86,91-61-71-24-6-13-32-79(71)131-134-91)109(87-45-58-156-140-87,90-60-70-23-5-12-31-78(70)130-133-90)112(107-122-52-56-150-107,93-62-73-26-7-16-35-83(73)153-93)111(92-66-152-144-135-92,106-128-80-33-14-15-34-81(80)129-106)116(114,108-123-53-59-155-108)147(94-63-72-25-4-11-30-77(72)127-94)148(115)105-75-28-9-2-21-68(75)42-48-121-105/h1-41,43-47,49-66,105,118,121,127H,42,48H2,(H,124,132)(H,128,129)(H,125,136,141)(H,137,138,142,143).

What are the key properties of 4-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4,5-di(cinnolin-3-yl)-3-[6-(furan-2-yl)-4-(1,2-oxazol-3-yl)-1-pyrazin-2-yl-3-(1H-pyrazol-3-yl)-7-(1H-tetrazol-5-yl)-5-thiophen-2-yl-2-(1H-triazol-4-yl)indazol-3-yl]-1-(1H-indol-2-yl)-3-isoquinolin-1-yl-6-(1,3-oxazol-2-yl)-4-(1H-pyrrol-2-yl)-3a-quinolin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-5-(1,2-thiazol-3-yl)-7a-(1,3-thiazol-2-yl)indazol-7-yl]oxadiazole?

4-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4,5-di(cinnolin-3-yl)-3-[6-(furan-2-yl)-4-(1,2-oxazol-3-yl)-1-pyrazin-2-yl-3-(1H-pyrazol-3-yl)-7-(1H-tetrazol-5-yl)-5-thiophen-2-yl-2-(1H-triazol-4-yl)indazol-3-yl]-1-(1H-indol-2-yl)-3-isoquinolin-1-yl-6-(1,3-oxazol-2-yl)-4-(1H-pyrrol-2-yl)-3a-quinolin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-5-(1,2-thiazol-3-yl)-7a-(1,3-thiazol-2-yl)indazol-7-yl]oxadiazole has a molecular weight of 2094.30 g/mol, XLogP of 20.93, 21 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4,5-di(cinnolin-3-yl)-3-[6-(furan-2-yl)-4-(1,2-oxazol-3-yl)-1-pyrazin-2-yl-3-(1H-pyrazol-3-yl)-7-(1H-tetrazol-5-yl)-5-thiophen-2-yl-2-(1H-triazol-4-yl)indazol-3-yl]-1-(1H-indol-2-yl)-3-isoquinolin-1-yl-6-(1,3-oxazol-2-yl)-4-(1H-pyrrol-2-yl)-3a-quinolin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-5-(1,2-thiazol-3-yl)-7a-(1,3-thiazol-2-yl)indazol-7-yl]oxadiazole is sourced from PubChem (CID 154638029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).