4-[5-(1,3-oxazol-2-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-7-(1,3-thiazol-2-yl)isoquinolin-6-yl]oxadiazole

C37H21N9O2S2 — CID 141374335

About 4-[5-(1,3-oxazol-2-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-7-(1,3-thiazol-2-yl)isoquinolin-6-yl]oxadiazole

4-[5-(1,3-oxazol-2-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-7-(1,3-thiazol-2-yl)isoquinolin-6-yl]oxadiazole (PubChem CID 141374335) has the molecular formula C37H21N9O2S2 and a molecular weight of 687.77 g/mol. Its IUPAC name is 4-[5-(1,3-oxazol-2-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-7-(1,3-thiazol-2-yl)isoquinolin-6-yl]oxadiazole.

Molecular Properties

• Compound Name: 4-[5-(1,3-oxazol-2-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-7-(1,3-thiazol-2-yl)isoquinolin-6-yl]oxadiazole
• PubChem CID: 141374335
• Molecular Formula: C37H21N9O2S2
• Molecular Weight: 687.77 g/mol
• Exact Mass: 687.13
• IUPAC Name: 4-[5-(1,3-oxazol-2-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-7-(1,3-thiazol-2-yl)isoquinolin-6-yl]oxadiazole
• SMILES: c1c[nH]c(-c2nc(-c3ccc4ccccc4n3)c3c(-c4ccc[nH]4)c(-c4nccs4)c(-c4conn4)c(-c4ncco4)c3c2-c2ccsn2)c1
• InChI: InChI=1S/C37H21N9O2S2/c1-2-6-21-20(5-1)9-10-25(42-21)35-31-27(22-7-3-12-38-22)33(37-41-15-18-49-37)28(26-19-48-46-44-26)32(36-40-14-16-47-36)30(31)29(23-11-17-50-45-23)34(43-35)24-8-4-13-39-24/h1-19,38-39H
• InChIKey: SFVXCCYVGLUIQU-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 148.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.77
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-oxazol-2-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-7-(1,3-thiazol-2-yl)isoquinolin-6-yl]oxadiazole?

The IUPAC name of 4-[5-(1,3-oxazol-2-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-7-(1,3-thiazol-2-yl)isoquinolin-6-yl]oxadiazole (CID 141374335) is 4-[5-(1,3-oxazol-2-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-7-(1,3-thiazol-2-yl)isoquinolin-6-yl]oxadiazole.

What is the SMILES notation for 4-[5-(1,3-oxazol-2-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-7-(1,3-thiazol-2-yl)isoquinolin-6-yl]oxadiazole?

The canonical SMILES for 4-[5-(1,3-oxazol-2-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-7-(1,3-thiazol-2-yl)isoquinolin-6-yl]oxadiazole is c1c[nH]c(-c2nc(-c3ccc4ccccc4n3)c3c(-c4ccc[nH]4)c(-c4nccs4)c(-c4conn4)c(-c4ncco4)c3c2-c2ccsn2)c1.

What is the InChIKey of 4-[5-(1,3-oxazol-2-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-7-(1,3-thiazol-2-yl)isoquinolin-6-yl]oxadiazole?

The InChIKey is SFVXCCYVGLUIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N9O2S2/c1-2-6-21-20(5-1)9-10-25(42-21)35-31-27(22-7-3-12-38-22)33(37-41-15-18-49-37)28(26-19-48-46-44-26)32(36-40-14-16-47-36)30(31)29(23-11-17-50-45-23)34(43-35)24-8-4-13-39-24/h1-19,38-39H.

What are the key properties of 4-[5-(1,3-oxazol-2-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-7-(1,3-thiazol-2-yl)isoquinolin-6-yl]oxadiazole?

4-[5-(1,3-oxazol-2-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-7-(1,3-thiazol-2-yl)isoquinolin-6-yl]oxadiazole has a molecular weight of 687.77 g/mol, XLogP of 9.39, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(1,3-oxazol-2-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-7-(1,3-thiazol-2-yl)isoquinolin-6-yl]oxadiazole is sourced from PubChem (CID 141374335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).