4-[2-isoquinolin-1-yl-5-(1H-pyrrol-2-yl)-2-quinolin-2-yl-3-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)oxolan-3-yl]oxadiazole

C36H23N9O2S3 — CID 141053390

About 4-[2-isoquinolin-1-yl-5-(1H-pyrrol-2-yl)-2-quinolin-2-yl-3-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)oxolan-3-yl]oxadiazole

4-[2-isoquinolin-1-yl-5-(1H-pyrrol-2-yl)-2-quinolin-2-yl-3-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)oxolan-3-yl]oxadiazole (PubChem CID 141053390) has the molecular formula C36H23N9O2S3 and a molecular weight of 709.84 g/mol. Its IUPAC name is 4-[2-isoquinolin-1-yl-5-(1H-pyrrol-2-yl)-2-quinolin-2-yl-3-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)oxolan-3-yl]oxadiazole.

Molecular Properties

• Compound Name: 4-[2-isoquinolin-1-yl-5-(1H-pyrrol-2-yl)-2-quinolin-2-yl-3-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)oxolan-3-yl]oxadiazole
• PubChem CID: 141053390
• Molecular Formula: C36H23N9O2S3
• Molecular Weight: 709.84 g/mol
• Exact Mass: 709.11
• IUPAC Name: 4-[2-isoquinolin-1-yl-5-(1H-pyrrol-2-yl)-2-quinolin-2-yl-3-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)oxolan-3-yl]oxadiazole
• SMILES: c1c[nH]c(C2OC(c3ccc4ccccc4n3)(c3nccc4ccccc34)C(c3conn3)(c3csnn3)C2(c2ccsn2)c2nccs2)c1
• InChI: InChI=1S/C36H23N9O2S3/c1-3-8-24-22(6-1)13-16-38-31(24)36(28-12-11-23-7-2-4-9-25(23)40-28)35(29-20-46-44-41-29,30-21-50-45-42-30)34(27-14-18-49-43-27,33-39-17-19-48-33)32(47-36)26-10-5-15-37-26/h1-21,32,37H
• InChIKey: FJXUJEOJGOSYTO-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 141.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	709.84
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[2-isoquinolin-1-yl-5-(1H-pyrrol-2-yl)-2-quinolin-2-yl-3-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)oxolan-3-yl]oxadiazole?

The IUPAC name of 4-[2-isoquinolin-1-yl-5-(1H-pyrrol-2-yl)-2-quinolin-2-yl-3-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)oxolan-3-yl]oxadiazole (CID 141053390) is 4-[2-isoquinolin-1-yl-5-(1H-pyrrol-2-yl)-2-quinolin-2-yl-3-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)oxolan-3-yl]oxadiazole.

What is the SMILES notation for 4-[2-isoquinolin-1-yl-5-(1H-pyrrol-2-yl)-2-quinolin-2-yl-3-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)oxolan-3-yl]oxadiazole?

The canonical SMILES for 4-[2-isoquinolin-1-yl-5-(1H-pyrrol-2-yl)-2-quinolin-2-yl-3-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)oxolan-3-yl]oxadiazole is c1c[nH]c(C2OC(c3ccc4ccccc4n3)(c3nccc4ccccc34)C(c3conn3)(c3csnn3)C2(c2ccsn2)c2nccs2)c1.

What is the InChIKey of 4-[2-isoquinolin-1-yl-5-(1H-pyrrol-2-yl)-2-quinolin-2-yl-3-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)oxolan-3-yl]oxadiazole?

The InChIKey is FJXUJEOJGOSYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23N9O2S3/c1-3-8-24-22(6-1)13-16-38-31(24)36(28-12-11-23-7-2-4-9-25(23)40-28)35(29-20-46-44-41-29,30-21-50-45-42-30)34(27-14-18-49-43-27,33-39-17-19-48-33)32(47-36)26-10-5-15-37-26/h1-21,32,37H.

What are the key properties of 4-[2-isoquinolin-1-yl-5-(1H-pyrrol-2-yl)-2-quinolin-2-yl-3-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)oxolan-3-yl]oxadiazole?

4-[2-isoquinolin-1-yl-5-(1H-pyrrol-2-yl)-2-quinolin-2-yl-3-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)oxolan-3-yl]oxadiazole has a molecular weight of 709.84 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-isoquinolin-1-yl-5-(1H-pyrrol-2-yl)-2-quinolin-2-yl-3-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)oxolan-3-yl]oxadiazole is sourced from PubChem (CID 141053390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).