2-[7-(1,3-benzothiazol-2-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-5-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-6-yl]-1,3-benzoxazole

C52H29N9OS — CID 141055149

About 2-[7-(1,3-benzothiazol-2-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-5-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-6-yl]-1,3-benzoxazole

2-[7-(1,3-benzothiazol-2-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-5-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-6-yl]-1,3-benzoxazole (PubChem CID 141055149) has the molecular formula C52H29N9OS and a molecular weight of 827.93 g/mol. Its IUPAC name is 2-[7-(1,3-benzothiazol-2-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-5-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-6-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[7-(1,3-benzothiazol-2-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-5-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-6-yl]-1,3-benzoxazole
• PubChem CID: 141055149
• Molecular Formula: C52H29N9OS
• Molecular Weight: 827.93 g/mol
• Exact Mass: 827.22
• IUPAC Name: 2-[7-(1,3-benzothiazol-2-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-5-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-6-yl]-1,3-benzoxazole
• SMILES: c1c[nH]c(-c2c(-c3nc4ccccc4s3)c(-c3nc4ccccc4o3)c(-c3ccc4ccccc4n3)c3c(-c4nccc5ccccc45)nc(-c4cnc5ccccc5n4)nc23)c1
• InChI: InChI=1S/C52H29N9OS/c1-3-14-31-29(12-1)25-27-54-47(31)49-46-42(38-24-23-30-13-2-4-15-32(30)56-38)44(51-58-35-18-7-9-21-40(35)62-51)45(52-59-36-19-8-10-22-41(36)63-52)43(37-20-11-26-53-37)48(46)60-50(61-49)39-28-55-33-16-5-6-17-34(33)57-39/h1-28,53H
• InChIKey: WNPHKQKJQPDABP-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 132.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.93
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1,3-benzothiazol-2-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-5-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-6-yl]-1,3-benzoxazole?

The IUPAC name of 2-[7-(1,3-benzothiazol-2-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-5-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-6-yl]-1,3-benzoxazole (CID 141055149) is 2-[7-(1,3-benzothiazol-2-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-5-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-6-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[7-(1,3-benzothiazol-2-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-5-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-6-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[7-(1,3-benzothiazol-2-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-5-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-6-yl]-1,3-benzoxazole is c1c[nH]c(-c2c(-c3nc4ccccc4s3)c(-c3nc4ccccc4o3)c(-c3ccc4ccccc4n3)c3c(-c4nccc5ccccc45)nc(-c4cnc5ccccc5n4)nc23)c1.

What is the InChIKey of 2-[7-(1,3-benzothiazol-2-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-5-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-6-yl]-1,3-benzoxazole?

The InChIKey is WNPHKQKJQPDABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29N9OS/c1-3-14-31-29(12-1)25-27-54-47(31)49-46-42(38-24-23-30-13-2-4-15-32(30)56-38)44(51-58-35-18-7-9-21-40(35)62-51)45(52-59-36-19-8-10-22-41(36)63-52)43(37-20-11-26-53-37)48(46)60-50(61-49)39-28-55-33-16-5-6-17-34(33)57-39/h1-28,53H.

What are the key properties of 2-[7-(1,3-benzothiazol-2-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-5-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-6-yl]-1,3-benzoxazole?

2-[7-(1,3-benzothiazol-2-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-5-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-6-yl]-1,3-benzoxazole has a molecular weight of 827.93 g/mol, XLogP of 12.75, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(1,3-benzothiazol-2-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-5-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-6-yl]-1,3-benzoxazole is sourced from PubChem (CID 141055149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).