ethyl 4-[(4aR,5R)-8-bromo-3,3'-dimethyl-5'-oxospiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl]benzoate

C25H27BrN4O3 — CID 124827925

IUPACethyl 4-[(4aR,5R)-8-bromo-3,3'-dimethyl-5'-oxospiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl]benzoate
SMILESCCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4cc(Br)ccc4N4CCN(C)C[C@H]43)C2=O)cc1
InChIInChI=1S/C25H27BrN4O3/c1-4-33-23(31)17-5-8-20(9-6-17)30-24(32)25(16(2)27-30)14-18-13-19(26)7-10-21(18)29-12-11-28(3)15-22(25)29/h5-10,13,22H,4,11-12,14-15H2,1-3H3/t22-,25-/m0/s1
InChIKeyZXKWAJAZDIDWSO-DHLKQENFSA-N
MW511.42 g/mol
LogP3.71
Rot. Bonds3

About ethyl 4-[(4aR,5R)-8-bromo-3,3'-dimethyl-5'-oxospiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl]benzoate

ethyl 4-[(4aR,5R)-8-bromo-3,3'-dimethyl-5'-oxospiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl]benzoate (PubChem CID 124827925) has the molecular formula C25H27BrN4O3 and a molecular weight of 511.42 g/mol. Its IUPAC name is ethyl 4-[(4aR,5R)-8-bromo-3,3'-dimethyl-5'-oxospiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4aR,5R)-8-bromo-3,3'-dimethyl-5'-oxospiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl]benzoate
PubChem CID124827925
Molecular FormulaC25H27BrN4O3
Molecular Weight511.42 g/mol
Exact Mass510.13
IUPAC Nameethyl 4-[(4aR,5R)-8-bromo-3,3'-dimethyl-5'-oxospiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl]benzoate
SMILESCCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4cc(Br)ccc4N4CCN(C)C[C@H]43)C2=O)cc1
InChIInChI=1S/C25H27BrN4O3/c1-4-33-23(31)17-5-8-20(9-6-17)30-24(32)25(16(2)27-30)14-18-13-19(26)7-10-21(18)29-12-11-28(3)15-22(25)29/h5-10,13,22H,4,11-12,14-15H2,1-3H3/t22-,25-/m0/s1
InChIKeyZXKWAJAZDIDWSO-DHLKQENFSA-N
XLogP3.71
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.42
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(4aR,5R)-8-bromo-3,3'-dimethyl-5'-oxospiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[8-bromo-3-(4-methoxyphenyl)-3'-methyl-5'-oxospiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl]benzoate
CID 17037169
ethyl 4-[(4aS,5S)-8-bromo-3-(4-methoxyphenyl)-3'-methyl-5'-oxospiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl]benzoate
CID 98204441
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
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
ethyl 4-[(3R,4aR,5S)-3-benzyl-8-bromo-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl]benzoate
CID 98204443
ethyl 4-[(4aS,5S)-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 92823752
ethyl 4-[(4aR,5S)-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl]benzoate
CID 92823738
ethyl 4-[(4aS,5R)-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 92823751
ethyl 4-(3-benzyl-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl)benzoate
CID 17037151
(3R,4aS,5S)-3-benzyl-8-bromo-2'-(4-chlorophenyl)-5'-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 124808452
(4aR,5R)-3-(2-hydroxyethyl)-5'-methyl-2'-(4-methylphenyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 124805705
(4aS,5S)-3-benzyl-2'-(4-chlorophenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 92823727

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4aR,5R)-8-bromo-3,3'-dimethyl-5'-oxospiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl]benzoate?
The IUPAC name of ethyl 4-[(4aR,5R)-8-bromo-3,3'-dimethyl-5'-oxospiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl]benzoate (CID 124827925) is ethyl 4-[(4aR,5R)-8-bromo-3,3'-dimethyl-5'-oxospiro[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,5R)-8-bromo-3,3'-dimethyl-5'-oxospiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl]benzoate?
The canonical SMILES for ethyl 4-[(4aR,5R)-8-bromo-3,3'-dimethyl-5'-oxospiro[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(C)C[C@H]43)C2=O)cc1.
What is the InChIKey of ethyl 4-[(4aR,5R)-8-bromo-3,3'-dimethyl-5'-oxospiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl]benzoate?
The InChIKey is ZXKWAJAZDIDWSO-DHLKQENFSA-N. The full InChI is InChI=1S/C25H27BrN4O3/c1-4-33-23(31)17-5-8-20(9-6-17)30-24(32)25(16(2)27-30)14-18-13-19(26)7-10-21(18)29-12-11-28(3)15-22(25)29/h5-10,13,22H,4,11-12,14-15H2,1-3H3/t22-,25-/m0/s1.
What are the key properties of ethyl 4-[(4aR,5R)-8-bromo-3,3'-dimethyl-5'-oxospiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl]benzoate?
ethyl 4-[(4aR,5R)-8-bromo-3,3'-dimethyl-5'-oxospiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl]benzoate has a molecular weight of 511.42 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4aR,5R)-8-bromo-3,3'-dimethyl-5'-oxospiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl]benzoate is sourced from PubChem (CID 124827925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).