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

C34H19N7O2S2 — CID 141223338

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

2-[5-(1,3-oxazol-2-yl)-3-(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)isoquinolin-7-yl]-1,3-oxazole (PubChem CID 141223338) has the molecular formula C34H19N7O2S2 and a molecular weight of 621.71 g/mol. Its IUPAC name is 2-[5-(1,3-oxazol-2-yl)-3-(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)isoquinolin-7-yl]-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[5-(1,3-oxazol-2-yl)-3-(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)isoquinolin-7-yl]-1,3-oxazole
• PubChem CID: 141223338
• Molecular Formula: C34H19N7O2S2
• Molecular Weight: 621.71 g/mol
• Exact Mass: 621.10
• IUPAC Name: 2-[5-(1,3-oxazol-2-yl)-3-(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)isoquinolin-7-yl]-1,3-oxazole
• SMILES: c1c[nH]c(-c2nc(-c3ccc4ccccc4n3)c3cc(-c4ncco4)c(-c4nccs4)c(-c4ncco4)c3c2-c2ccsn2)c1
• InChI: InChI=1S/C34H19N7O2S2/c1-2-5-22-19(4-1)7-8-25(39-22)30-20-18-21(32-36-11-14-42-32)27(34-38-13-17-44-34)29(33-37-12-15-43-33)26(20)28(23-9-16-45-41-23)31(40-30)24-6-3-10-35-24/h1-18,35H
• InChIKey: QXMUOPFEDBHCNF-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 119.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.71
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[5-(1,3-oxazol-2-yl)-3-(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)isoquinolin-7-yl]-1,3-oxazole (CID 141223338) is 2-[5-(1,3-oxazol-2-yl)-3-(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)isoquinolin-7-yl]-1,3-oxazole.

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

The canonical SMILES for 2-[5-(1,3-oxazol-2-yl)-3-(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)isoquinolin-7-yl]-1,3-oxazole is c1c[nH]c(-c2nc(-c3ccc4ccccc4n3)c3cc(-c4ncco4)c(-c4nccs4)c(-c4ncco4)c3c2-c2ccsn2)c1.

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

The InChIKey is QXMUOPFEDBHCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19N7O2S2/c1-2-5-22-19(4-1)7-8-25(39-22)30-20-18-21(32-36-11-14-42-32)27(34-38-13-17-44-34)29(33-37-12-15-43-33)26(20)28(23-9-16-45-41-23)31(40-30)24-6-3-10-35-24/h1-18,35H.

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

2-[5-(1,3-oxazol-2-yl)-3-(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)isoquinolin-7-yl]-1,3-oxazole has a molecular weight of 621.71 g/mol, XLogP of 9.00, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1,3-oxazol-2-yl)-3-(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)isoquinolin-7-yl]-1,3-oxazole is sourced from PubChem (CID 141223338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).