9-amino-5-bromo-2-propan-2-yl-3H-pyrrolo[3,4-b]quinolin-1-one;3-bromo-2-[(5-oxo-1-propan-2-yl-2H-pyrrol-3-yl)amino]benzonitrile

C28H28Br2N6O2 — CID 159191650

About 9-amino-5-bromo-2-propan-2-yl-3H-pyrrolo[3,4-b]quinolin-1-one;3-bromo-2-[(5-oxo-1-propan-2-yl-2H-pyrrol-3-yl)amino]benzonitrile

9-amino-5-bromo-2-propan-2-yl-3H-pyrrolo[3,4-b]quinolin-1-one;3-bromo-2-[(5-oxo-1-propan-2-yl-2H-pyrrol-3-yl)amino]benzonitrile (PubChem CID 159191650) has the molecular formula C28H28Br2N6O2 and a molecular weight of 640.38 g/mol. Its IUPAC name is 9-amino-5-bromo-2-propan-2-yl-3H-pyrrolo[3,4-b]quinolin-1-one;3-bromo-2-[(5-oxo-1-propan-2-yl-2H-pyrrol-3-yl)amino]benzonitrile.

Molecular Properties

• Compound Name: 9-amino-5-bromo-2-propan-2-yl-3H-pyrrolo[3,4-b]quinolin-1-one;3-bromo-2-[(5-oxo-1-propan-2-yl-2H-pyrrol-3-yl)amino]benzonitrile
• PubChem CID: 159191650
• Molecular Formula: C28H28Br2N6O2
• Molecular Weight: 640.38 g/mol
• Exact Mass: 638.06
• IUPAC Name: 9-amino-5-bromo-2-propan-2-yl-3H-pyrrolo[3,4-b]quinolin-1-one;3-bromo-2-[(5-oxo-1-propan-2-yl-2H-pyrrol-3-yl)amino]benzonitrile
• SMILES: CC(C)N1CC(Nc2c(Br)cccc2C#N)=CC1=O.CC(C)N1Cc2nc3c(Br)cccc3c(N)c2C1=O
• InChI: InChI=1S/2C14H14BrN3O/c1-7(2)18-6-10-11(14(18)19)12(16)8-4-3-5-9(15)13(8)17-10;1-9(2)18-8-11(6-13(18)19)17-14-10(7-16)4-3-5-12(14)15/h3-5,7H,6H2,1-2H3,(H2,16,17);3-6,9,17H,8H2,1-2H3
• InChIKey: KODXLZUHGXWKSU-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 115.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.38
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-amino-5-bromo-2-propan-2-yl-3H-pyrrolo[3,4-b]quinolin-1-one;3-bromo-2-[(5-oxo-1-propan-2-yl-2H-pyrrol-3-yl)amino]benzonitrile?

The IUPAC name of 9-amino-5-bromo-2-propan-2-yl-3H-pyrrolo[3,4-b]quinolin-1-one;3-bromo-2-[(5-oxo-1-propan-2-yl-2H-pyrrol-3-yl)amino]benzonitrile (CID 159191650) is 9-amino-5-bromo-2-propan-2-yl-3H-pyrrolo[3,4-b]quinolin-1-one;3-bromo-2-[(5-oxo-1-propan-2-yl-2H-pyrrol-3-yl)amino]benzonitrile.

What is the SMILES notation for 9-amino-5-bromo-2-propan-2-yl-3H-pyrrolo[3,4-b]quinolin-1-one;3-bromo-2-[(5-oxo-1-propan-2-yl-2H-pyrrol-3-yl)amino]benzonitrile?

The canonical SMILES for 9-amino-5-bromo-2-propan-2-yl-3H-pyrrolo[3,4-b]quinolin-1-one;3-bromo-2-[(5-oxo-1-propan-2-yl-2H-pyrrol-3-yl)amino]benzonitrile is CC(C)N1CC(Nc2c(Br)cccc2C#N)=CC1=O.CC(C)N1Cc2nc3c(Br)cccc3c(N)c2C1=O.

What is the InChIKey of 9-amino-5-bromo-2-propan-2-yl-3H-pyrrolo[3,4-b]quinolin-1-one;3-bromo-2-[(5-oxo-1-propan-2-yl-2H-pyrrol-3-yl)amino]benzonitrile?

The InChIKey is KODXLZUHGXWKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H14BrN3O/c1-7(2)18-6-10-11(14(18)19)12(16)8-4-3-5-9(15)13(8)17-10;1-9(2)18-8-11(6-13(18)19)17-14-10(7-16)4-3-5-12(14)15/h3-5,7H,6H2,1-2H3,(H2,16,17);3-6,9,17H,8H2,1-2H3.

What are the key properties of 9-amino-5-bromo-2-propan-2-yl-3H-pyrrolo[3,4-b]quinolin-1-one;3-bromo-2-[(5-oxo-1-propan-2-yl-2H-pyrrol-3-yl)amino]benzonitrile?

9-amino-5-bromo-2-propan-2-yl-3H-pyrrolo[3,4-b]quinolin-1-one;3-bromo-2-[(5-oxo-1-propan-2-yl-2H-pyrrol-3-yl)amino]benzonitrile has a molecular weight of 640.38 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-amino-5-bromo-2-propan-2-yl-3H-pyrrolo[3,4-b]quinolin-1-one;3-bromo-2-[(5-oxo-1-propan-2-yl-2H-pyrrol-3-yl)amino]benzonitrile is sourced from PubChem (CID 159191650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).