4-(4-bromo-3-oxo-2H-isoquinolin-1-yl)-2-(2,6-diazaspiro[3.4]octan-6-yl)-7,7-dimethyl-6,8-dihydro-5H-quinoline-3-carbonitrile

C27H28BrN5O — CID 167037495

About 4-(4-bromo-3-oxo-2H-isoquinolin-1-yl)-2-(2,6-diazaspiro[3.4]octan-6-yl)-7,7-dimethyl-6,8-dihydro-5H-quinoline-3-carbonitrile

4-(4-bromo-3-oxo-2H-isoquinolin-1-yl)-2-(2,6-diazaspiro[3.4]octan-6-yl)-7,7-dimethyl-6,8-dihydro-5H-quinoline-3-carbonitrile (PubChem CID 167037495) has the molecular formula C27H28BrN5O and a molecular weight of 518.46 g/mol. Its IUPAC name is 4-(4-bromo-3-oxo-2H-isoquinolin-1-yl)-2-(2,6-diazaspiro[3.4]octan-6-yl)-7,7-dimethyl-6,8-dihydro-5H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(4-bromo-3-oxo-2H-isoquinolin-1-yl)-2-(2,6-diazaspiro[3.4]octan-6-yl)-7,7-dimethyl-6,8-dihydro-5H-quinoline-3-carbonitrile
• PubChem CID: 167037495
• Molecular Formula: C27H28BrN5O
• Molecular Weight: 518.46 g/mol
• Exact Mass: 517.15
• IUPAC Name: 4-(4-bromo-3-oxo-2H-isoquinolin-1-yl)-2-(2,6-diazaspiro[3.4]octan-6-yl)-7,7-dimethyl-6,8-dihydro-5H-quinoline-3-carbonitrile
• SMILES: CC1(C)CCc2c(nc(N3CCC4(CNC4)C3)c(C#N)c2-c2[nH]c(=O)c(Br)c3ccccc23)C1
• InChI: InChI=1S/C27H28BrN5O/c1-26(2)8-7-18-20(11-26)31-24(33-10-9-27(15-33)13-30-14-27)19(12-29)21(18)23-17-6-4-3-5-16(17)22(28)25(34)32-23/h3-6,30H,7-11,13-15H2,1-2H3,(H,32,34)
• InChIKey: TUJZMYDPXBWQDG-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 84.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.46
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-oxo-2H-isoquinolin-1-yl)-2-(2,6-diazaspiro[3.4]octan-6-yl)-7,7-dimethyl-6,8-dihydro-5H-quinoline-3-carbonitrile?

The IUPAC name of 4-(4-bromo-3-oxo-2H-isoquinolin-1-yl)-2-(2,6-diazaspiro[3.4]octan-6-yl)-7,7-dimethyl-6,8-dihydro-5H-quinoline-3-carbonitrile (CID 167037495) is 4-(4-bromo-3-oxo-2H-isoquinolin-1-yl)-2-(2,6-diazaspiro[3.4]octan-6-yl)-7,7-dimethyl-6,8-dihydro-5H-quinoline-3-carbonitrile.

What is the SMILES notation for 4-(4-bromo-3-oxo-2H-isoquinolin-1-yl)-2-(2,6-diazaspiro[3.4]octan-6-yl)-7,7-dimethyl-6,8-dihydro-5H-quinoline-3-carbonitrile?

The canonical SMILES for 4-(4-bromo-3-oxo-2H-isoquinolin-1-yl)-2-(2,6-diazaspiro[3.4]octan-6-yl)-7,7-dimethyl-6,8-dihydro-5H-quinoline-3-carbonitrile is CC1(C)CCc2c(nc(N3CCC4(CNC4)C3)c(C#N)c2-c2[nH]c(=O)c(Br)c3ccccc23)C1.

What is the InChIKey of 4-(4-bromo-3-oxo-2H-isoquinolin-1-yl)-2-(2,6-diazaspiro[3.4]octan-6-yl)-7,7-dimethyl-6,8-dihydro-5H-quinoline-3-carbonitrile?

The InChIKey is TUJZMYDPXBWQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN5O/c1-26(2)8-7-18-20(11-26)31-24(33-10-9-27(15-33)13-30-14-27)19(12-29)21(18)23-17-6-4-3-5-16(17)22(28)25(34)32-23/h3-6,30H,7-11,13-15H2,1-2H3,(H,32,34).

What are the key properties of 4-(4-bromo-3-oxo-2H-isoquinolin-1-yl)-2-(2,6-diazaspiro[3.4]octan-6-yl)-7,7-dimethyl-6,8-dihydro-5H-quinoline-3-carbonitrile?

4-(4-bromo-3-oxo-2H-isoquinolin-1-yl)-2-(2,6-diazaspiro[3.4]octan-6-yl)-7,7-dimethyl-6,8-dihydro-5H-quinoline-3-carbonitrile has a molecular weight of 518.46 g/mol, XLogP of 4.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromo-3-oxo-2H-isoquinolin-1-yl)-2-(2,6-diazaspiro[3.4]octan-6-yl)-7,7-dimethyl-6,8-dihydro-5H-quinoline-3-carbonitrile is sourced from PubChem (CID 167037495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).