2-[8-(1H-imidazol-2-yl)-3-isoquinolin-1-yl-6-(7H-purin-2-yl)-4-quinolin-2-yl-5-(4H-quinolizin-1-yl)cinnolin-7-yl]-1,3-benzothiazole

C50H30N12S — CID 141046455

About 2-[8-(1H-imidazol-2-yl)-3-isoquinolin-1-yl-6-(7H-purin-2-yl)-4-quinolin-2-yl-5-(4H-quinolizin-1-yl)cinnolin-7-yl]-1,3-benzothiazole

2-[8-(1H-imidazol-2-yl)-3-isoquinolin-1-yl-6-(7H-purin-2-yl)-4-quinolin-2-yl-5-(4H-quinolizin-1-yl)cinnolin-7-yl]-1,3-benzothiazole (PubChem CID 141046455) has the molecular formula C50H30N12S and a molecular weight of 830.94 g/mol. Its IUPAC name is 2-[8-(1H-imidazol-2-yl)-3-isoquinolin-1-yl-6-(7H-purin-2-yl)-4-quinolin-2-yl-5-(4H-quinolizin-1-yl)cinnolin-7-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[8-(1H-imidazol-2-yl)-3-isoquinolin-1-yl-6-(7H-purin-2-yl)-4-quinolin-2-yl-5-(4H-quinolizin-1-yl)cinnolin-7-yl]-1,3-benzothiazole
• PubChem CID: 141046455
• Molecular Formula: C50H30N12S
• Molecular Weight: 830.94 g/mol
• Exact Mass: 830.24
• IUPAC Name: 2-[8-(1H-imidazol-2-yl)-3-isoquinolin-1-yl-6-(7H-purin-2-yl)-4-quinolin-2-yl-5-(4H-quinolizin-1-yl)cinnolin-7-yl]-1,3-benzothiazole
• SMILES: C1=CC2=C(c3c(-c4ncc5[nH]cnc5n4)c(-c4nc5ccccc5s4)c(-c4ncc[nH]4)c4nnc(-c5nccc6ccccc56)c(-c5ccc6ccccc6n5)c34)C=CCN2C=C1
• InChI: InChI=1S/C50H30N12S/c1-3-12-30-28(10-1)20-21-51-44(30)46-39(34-19-18-29-11-2-4-14-32(29)57-34)40-38(31-13-9-25-62-24-8-7-16-36(31)62)41(49-54-26-35-47(59-49)56-27-55-35)42(50-58-33-15-5-6-17-37(33)63-50)43(45(40)60-61-46)48-52-22-23-53-48/h1-24,26-27H,25H2,(H,52,53)(H,54,55,56,59)
• InChIKey: OZDJYOIHAWQQON-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 150.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.94
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[8-(1H-imidazol-2-yl)-3-isoquinolin-1-yl-6-(7H-purin-2-yl)-4-quinolin-2-yl-5-(4H-quinolizin-1-yl)cinnolin-7-yl]-1,3-benzothiazole?

The IUPAC name of 2-[8-(1H-imidazol-2-yl)-3-isoquinolin-1-yl-6-(7H-purin-2-yl)-4-quinolin-2-yl-5-(4H-quinolizin-1-yl)cinnolin-7-yl]-1,3-benzothiazole (CID 141046455) is 2-[8-(1H-imidazol-2-yl)-3-isoquinolin-1-yl-6-(7H-purin-2-yl)-4-quinolin-2-yl-5-(4H-quinolizin-1-yl)cinnolin-7-yl]-1,3-benzothiazole.

What is the SMILES notation for 2-[8-(1H-imidazol-2-yl)-3-isoquinolin-1-yl-6-(7H-purin-2-yl)-4-quinolin-2-yl-5-(4H-quinolizin-1-yl)cinnolin-7-yl]-1,3-benzothiazole?

The canonical SMILES for 2-[8-(1H-imidazol-2-yl)-3-isoquinolin-1-yl-6-(7H-purin-2-yl)-4-quinolin-2-yl-5-(4H-quinolizin-1-yl)cinnolin-7-yl]-1,3-benzothiazole is C1=CC2=C(c3c(-c4ncc5[nH]cnc5n4)c(-c4nc5ccccc5s4)c(-c4ncc[nH]4)c4nnc(-c5nccc6ccccc56)c(-c5ccc6ccccc6n5)c34)C=CCN2C=C1.

What is the InChIKey of 2-[8-(1H-imidazol-2-yl)-3-isoquinolin-1-yl-6-(7H-purin-2-yl)-4-quinolin-2-yl-5-(4H-quinolizin-1-yl)cinnolin-7-yl]-1,3-benzothiazole?

The InChIKey is OZDJYOIHAWQQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N12S/c1-3-12-30-28(10-1)20-21-51-44(30)46-39(34-19-18-29-11-2-4-14-32(29)57-34)40-38(31-13-9-25-62-24-8-7-16-36(31)62)41(49-54-26-35-47(59-49)56-27-55-35)42(50-58-33-15-5-6-17-37(33)63-50)43(45(40)60-61-46)48-52-22-23-53-48/h1-24,26-27H,25H2,(H,52,53)(H,54,55,56,59).

What are the key properties of 2-[8-(1H-imidazol-2-yl)-3-isoquinolin-1-yl-6-(7H-purin-2-yl)-4-quinolin-2-yl-5-(4H-quinolizin-1-yl)cinnolin-7-yl]-1,3-benzothiazole?

2-[8-(1H-imidazol-2-yl)-3-isoquinolin-1-yl-6-(7H-purin-2-yl)-4-quinolin-2-yl-5-(4H-quinolizin-1-yl)cinnolin-7-yl]-1,3-benzothiazole has a molecular weight of 830.94 g/mol, XLogP of 10.73, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(1H-imidazol-2-yl)-3-isoquinolin-1-yl-6-(7H-purin-2-yl)-4-quinolin-2-yl-5-(4H-quinolizin-1-yl)cinnolin-7-yl]-1,3-benzothiazole is sourced from PubChem (CID 141046455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).