6-bromo-2-[[4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]carbamoyl]phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid

C38H26BrN5O5 — CID 23060589

About 6-bromo-2-[[4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]carbamoyl]phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid

6-bromo-2-[[4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]carbamoyl]phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid (PubChem CID 23060589) has the molecular formula C38H26BrN5O5 and a molecular weight of 712.56 g/mol. Its IUPAC name is 6-bromo-2-[[4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]carbamoyl]phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-bromo-2-[[4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]carbamoyl]phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
• PubChem CID: 23060589
• Molecular Formula: C38H26BrN5O5
• Molecular Weight: 712.56 g/mol
• Exact Mass: 711.11
• IUPAC Name: 6-bromo-2-[[4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]carbamoyl]phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
• SMILES: Cc1onc(-c2ccccc2)c1-c1ccnc(NC(=O)c2ccc(Cn3c(C(=O)O)c(-c4ccccc4)c4cc(Br)ccc4c3=O)cc2)n1
• InChI: InChI=1S/C38H26BrN5O5/c1-22-31(33(43-49-22)25-10-6-3-7-11-25)30-18-19-40-38(41-30)42-35(45)26-14-12-23(13-15-26)21-44-34(37(47)48)32(24-8-4-2-5-9-24)29-20-27(39)16-17-28(29)36(44)46/h2-20H,21H2,1H3,(H,47,48)(H,40,41,42,45)
• InChIKey: GDBUHIDKVXCFJG-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 140.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.56
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[[4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]carbamoyl]phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid?

The IUPAC name of 6-bromo-2-[[4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]carbamoyl]phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid (CID 23060589) is 6-bromo-2-[[4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]carbamoyl]phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-bromo-2-[[4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]carbamoyl]phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid?

The canonical SMILES for 6-bromo-2-[[4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]carbamoyl]phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid is Cc1onc(-c2ccccc2)c1-c1ccnc(NC(=O)c2ccc(Cn3c(C(=O)O)c(-c4ccccc4)c4cc(Br)ccc4c3=O)cc2)n1.

What is the InChIKey of 6-bromo-2-[[4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]carbamoyl]phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid?

The InChIKey is GDBUHIDKVXCFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26BrN5O5/c1-22-31(33(43-49-22)25-10-6-3-7-11-25)30-18-19-40-38(41-30)42-35(45)26-14-12-23(13-15-26)21-44-34(37(47)48)32(24-8-4-2-5-9-24)29-20-27(39)16-17-28(29)36(44)46/h2-20H,21H2,1H3,(H,47,48)(H,40,41,42,45).

What are the key properties of 6-bromo-2-[[4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]carbamoyl]phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid?

6-bromo-2-[[4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]carbamoyl]phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid has a molecular weight of 712.56 g/mol, XLogP of 7.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[[4-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]carbamoyl]phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid is sourced from PubChem (CID 23060589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).