6-chloro-1'-isoquinolin-4-yl-2-(2-propan-2-ylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one

C28H26ClN5O2 — CID 169423427

About 6-chloro-1'-isoquinolin-4-yl-2-(2-propan-2-ylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one

6-chloro-1'-isoquinolin-4-yl-2-(2-propan-2-ylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one (PubChem CID 169423427) has the molecular formula C28H26ClN5O2 and a molecular weight of 500.00 g/mol. Its IUPAC name is 6-chloro-1'-isoquinolin-4-yl-2-(2-propan-2-ylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one.

Molecular Properties

• Compound Name: 6-chloro-1'-isoquinolin-4-yl-2-(2-propan-2-ylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one
• PubChem CID: 169423427
• Molecular Formula: C28H26ClN5O2
• Molecular Weight: 500.00 g/mol
• Exact Mass: 499.18
• IUPAC Name: 6-chloro-1'-isoquinolin-4-yl-2-(2-propan-2-ylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one
• SMILES: CC(C)n1nccc1C(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1
• InChI: InChI=1S/C28H26ClN5O2/c1-18(2)34-24(9-11-31-34)26(35)32-16-20-7-8-21(29)13-23(20)28(17-32)10-12-33(27(28)36)25-15-30-14-19-5-3-4-6-22(19)25/h3-9,11,13-15,18H,10,12,16-17H2,1-2H3
• InChIKey: CTSXRBHYTQIGGG-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 71.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.00
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1'-isoquinolin-4-yl-2-(2-propan-2-ylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one?

The IUPAC name of 6-chloro-1'-isoquinolin-4-yl-2-(2-propan-2-ylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one (CID 169423427) is 6-chloro-1'-isoquinolin-4-yl-2-(2-propan-2-ylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one.

What is the SMILES notation for 6-chloro-1'-isoquinolin-4-yl-2-(2-propan-2-ylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one?

The canonical SMILES for 6-chloro-1'-isoquinolin-4-yl-2-(2-propan-2-ylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one is CC(C)n1nccc1C(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1.

What is the InChIKey of 6-chloro-1'-isoquinolin-4-yl-2-(2-propan-2-ylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one?

The InChIKey is CTSXRBHYTQIGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O2/c1-18(2)34-24(9-11-31-34)26(35)32-16-20-7-8-21(29)13-23(20)28(17-32)10-12-33(27(28)36)25-15-30-14-19-5-3-4-6-22(19)25/h3-9,11,13-15,18H,10,12,16-17H2,1-2H3.

What are the key properties of 6-chloro-1'-isoquinolin-4-yl-2-(2-propan-2-ylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one?

6-chloro-1'-isoquinolin-4-yl-2-(2-propan-2-ylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one has a molecular weight of 500.00 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1'-isoquinolin-4-yl-2-(2-propan-2-ylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one is sourced from PubChem (CID 169423427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).