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

C28H27BrN6O3 — CID 124832739

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

ethyl 4-[(4aR,5S)-8-bromo-3'-methyl-5'-oxo-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl]benzoate (PubChem CID 124832739) has the molecular formula C28H27BrN6O3 and a molecular weight of 575.47 g/mol. Its IUPAC name is ethyl 4-[(4aR,5S)-8-bromo-3'-methyl-5'-oxo-3-pyrimidin-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-[(4aR,5S)-8-bromo-3'-methyl-5'-oxo-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl]benzoate
• PubChem CID: 124832739
• Molecular Formula: C28H27BrN6O3
• Molecular Weight: 575.47 g/mol
• Exact Mass: 574.13
• IUPAC Name: ethyl 4-[(4aR,5S)-8-bromo-3'-methyl-5'-oxo-3-pyrimidin-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)[C@@]3(Cc4cc(Br)ccc4N4CCN(c5ncccn5)C[C@H]43)C2=O)cc1
• InChI: InChI=1S/C28H27BrN6O3/c1-3-38-25(36)19-5-8-22(9-6-19)35-26(37)28(18(2)32-35)16-20-15-21(29)7-10-23(20)34-14-13-33(17-24(28)34)27-30-11-4-12-31-27/h4-12,15,24H,3,13-14,16-17H2,1-2H3/t24-,28+/m0/s1
• InChIKey: AAHYXDDYCAAWBR-RBJSKKJNSA-N
• XLogP: 4.08
• TPSA: 91.23 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.47
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4aR,5S)-8-bromo-3'-methyl-5'-oxo-3-pyrimidin-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-[(4aR,5S)-8-bromo-3'-methyl-5'-oxo-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl]benzoate (CID 124832739) is ethyl 4-[(4aR,5S)-8-bromo-3'-methyl-5'-oxo-3-pyrimidin-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-[(4aR,5S)-8-bromo-3'-methyl-5'-oxo-3-pyrimidin-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-[(4aR,5S)-8-bromo-3'-methyl-5'-oxo-3-pyrimidin-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)[C@@]3(Cc4cc(Br)ccc4N4CCN(c5ncccn5)C[C@H]43)C2=O)cc1.

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

The InChIKey is AAHYXDDYCAAWBR-RBJSKKJNSA-N. The full InChI is InChI=1S/C28H27BrN6O3/c1-3-38-25(36)19-5-8-22(9-6-19)35-26(37)28(18(2)32-35)16-20-15-21(29)7-10-23(20)34-14-13-33(17-24(28)34)27-30-11-4-12-31-27/h4-12,15,24H,3,13-14,16-17H2,1-2H3/t24-,28+/m0/s1.

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

ethyl 4-[(4aR,5S)-8-bromo-3'-methyl-5'-oxo-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl]benzoate has a molecular weight of 575.47 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(4aR,5S)-8-bromo-3'-methyl-5'-oxo-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl]benzoate is sourced from PubChem (CID 124832739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).