ethyl 4-(8-bromo-3'-methyl-5'-oxo-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl)benzoate

C29H28BrN5O3 — CID 17037171

About ethyl 4-(8-bromo-3'-methyl-5'-oxo-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl)benzoate

ethyl 4-(8-bromo-3'-methyl-5'-oxo-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl)benzoate (PubChem CID 17037171) has the molecular formula C29H28BrN5O3 and a molecular weight of 574.48 g/mol. Its IUPAC name is ethyl 4-(8-bromo-3'-methyl-5'-oxo-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl)benzoate.

Molecular Properties

• Compound Name: ethyl 4-(8-bromo-3'-methyl-5'-oxo-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl)benzoate
• PubChem CID: 17037171
• Molecular Formula: C29H28BrN5O3
• Molecular Weight: 574.48 g/mol
• Exact Mass: 573.14
• IUPAC Name: ethyl 4-(8-bromo-3'-methyl-5'-oxo-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl)benzoate
• SMILES: CCOC(=O)c1ccc(N2N=C(C)C3(Cc4cc(Br)ccc4N4CCN(c5ccccn5)CC43)C2=O)cc1
• InChI: InChI=1S/C29H28BrN5O3/c1-3-38-27(36)20-7-10-23(11-8-20)35-28(37)29(19(2)32-35)17-21-16-22(30)9-12-24(21)34-15-14-33(18-25(29)34)26-6-4-5-13-31-26/h4-13,16,25H,3,14-15,17-18H2,1-2H3
• InChIKey: HINDZKFFIZMCJN-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 78.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.48
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(8-bromo-3'-methyl-5'-oxo-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl)benzoate?

The IUPAC name of ethyl 4-(8-bromo-3'-methyl-5'-oxo-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl)benzoate (CID 17037171) is ethyl 4-(8-bromo-3'-methyl-5'-oxo-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl)benzoate.

What is the SMILES notation for ethyl 4-(8-bromo-3'-methyl-5'-oxo-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl)benzoate?

The canonical SMILES for ethyl 4-(8-bromo-3'-methyl-5'-oxo-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl)benzoate is CCOC(=O)c1ccc(N2N=C(C)C3(Cc4cc(Br)ccc4N4CCN(c5ccccn5)CC43)C2=O)cc1.

What is the InChIKey of ethyl 4-(8-bromo-3'-methyl-5'-oxo-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl)benzoate?

The InChIKey is HINDZKFFIZMCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrN5O3/c1-3-38-27(36)20-7-10-23(11-8-20)35-28(37)29(19(2)32-35)17-21-16-22(30)9-12-24(21)34-15-14-33(18-25(29)34)26-6-4-5-13-31-26/h4-13,16,25H,3,14-15,17-18H2,1-2H3.

What are the key properties of ethyl 4-(8-bromo-3'-methyl-5'-oxo-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl)benzoate?

ethyl 4-(8-bromo-3'-methyl-5'-oxo-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl)benzoate has a molecular weight of 574.48 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(8-bromo-3'-methyl-5'-oxo-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl)benzoate is sourced from PubChem (CID 17037171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).