(4aR,5R)-8-bromo-2'-(4-chlorophenyl)-5'-methyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one

C26H23BrClN5O — CID 124528217

About (4aR,5R)-8-bromo-2'-(4-chlorophenyl)-5'-methyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one

(4aR,5R)-8-bromo-2'-(4-chlorophenyl)-5'-methyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one (PubChem CID 124528217) has the molecular formula C26H23BrClN5O and a molecular weight of 536.86 g/mol. Its IUPAC name is (4aR,5R)-8-bromo-2'-(4-chlorophenyl)-5'-methyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one.

Molecular Properties

• Compound Name: (4aR,5R)-8-bromo-2'-(4-chlorophenyl)-5'-methyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
• PubChem CID: 124528217
• Molecular Formula: C26H23BrClN5O
• Molecular Weight: 536.86 g/mol
• Exact Mass: 535.08
• IUPAC Name: (4aR,5R)-8-bromo-2'-(4-chlorophenyl)-5'-methyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
• SMILES: CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12Cc1cc(Br)ccc1N1CCN(c3ccccn3)C[C@H]12
• InChI: InChI=1S/C26H23BrClN5O/c1-17-26(25(34)33(30-17)21-8-6-20(28)7-9-21)15-18-14-19(27)5-10-22(18)32-13-12-31(16-23(26)32)24-4-2-3-11-29-24/h2-11,14,23H,12-13,15-16H2,1H3/t23-,26-/m0/s1
• InChIKey: WATHATJXRWUZFA-OZXSUGGESA-N
• XLogP: 5.16
• TPSA: 52.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.86
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4aR,5R)-8-bromo-2'-(4-chlorophenyl)-5'-methyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?

The IUPAC name of (4aR,5R)-8-bromo-2'-(4-chlorophenyl)-5'-methyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one (CID 124528217) is (4aR,5R)-8-bromo-2'-(4-chlorophenyl)-5'-methyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one.

What is the SMILES notation for (4aR,5R)-8-bromo-2'-(4-chlorophenyl)-5'-methyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?

The canonical SMILES for (4aR,5R)-8-bromo-2'-(4-chlorophenyl)-5'-methyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one is CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12Cc1cc(Br)ccc1N1CCN(c3ccccn3)C[C@H]12.

What is the InChIKey of (4aR,5R)-8-bromo-2'-(4-chlorophenyl)-5'-methyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?

The InChIKey is WATHATJXRWUZFA-OZXSUGGESA-N. The full InChI is InChI=1S/C26H23BrClN5O/c1-17-26(25(34)33(30-17)21-8-6-20(28)7-9-21)15-18-14-19(27)5-10-22(18)32-13-12-31(16-23(26)32)24-4-2-3-11-29-24/h2-11,14,23H,12-13,15-16H2,1H3/t23-,26-/m0/s1.

What are the key properties of (4aR,5R)-8-bromo-2'-(4-chlorophenyl)-5'-methyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?

(4aR,5R)-8-bromo-2'-(4-chlorophenyl)-5'-methyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one has a molecular weight of 536.86 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5R)-8-bromo-2'-(4-chlorophenyl)-5'-methyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one is sourced from PubChem (CID 124528217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).