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

C25H22BrClN6O — CID 17037140

IUPAC8-bromo-2'-(4-chlorophenyl)-5'-methyl-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
SMILESCC1=NN(c2ccc(Cl)cc2)C(=O)C12Cc1cc(Br)ccc1N1CCN(c3ncccn3)CC12
InChIInChI=1S/C25H22BrClN6O/c1-16-25(23(34)33(30-16)20-6-4-19(27)5-7-20)14-17-13-18(26)3-8-21(17)32-12-11-31(15-22(25)32)24-28-9-2-10-29-24/h2-10,13,22H,11-12,14-15H2,1H3
InChIKeyJEDDVLSLVILIFJ-UHFFFAOYSA-N
MW537.85 g/mol
LogP4.55
Rot. Bonds2

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

8-bromo-2'-(4-chlorophenyl)-5'-methyl-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one (PubChem CID 17037140) has the molecular formula C25H22BrClN6O and a molecular weight of 537.85 g/mol. Its IUPAC name is 8-bromo-2'-(4-chlorophenyl)-5'-methyl-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one.

Molecular Properties

Compound Name8-bromo-2'-(4-chlorophenyl)-5'-methyl-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
PubChem CID17037140
Molecular FormulaC25H22BrClN6O
Molecular Weight537.85 g/mol
Exact Mass536.07
IUPAC Name8-bromo-2'-(4-chlorophenyl)-5'-methyl-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
SMILESCC1=NN(c2ccc(Cl)cc2)C(=O)C12Cc1cc(Br)ccc1N1CCN(c3ncccn3)CC12
InChIInChI=1S/C25H22BrClN6O/c1-16-25(23(34)33(30-16)20-6-4-19(27)5-7-20)14-17-13-18(26)3-8-21(17)32-12-11-31(15-22(25)32)24-28-9-2-10-29-24/h2-10,13,22H,11-12,14-15H2,1H3
InChIKeyJEDDVLSLVILIFJ-UHFFFAOYSA-N
XLogP4.55
TPSA64.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.85
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2'-(4-chlorophenyl)-5'-methyl-3-(pyridin-2-yl)-8-(trifluoromethyl)-2,3,4,4a-tetrahydro-1H,6H-spiro[pyrazino[1,2-a]quinoline-5,4'-pyrazol]-3'(2'H)-one
CID 17037146
2'-(4-chlorophenyl)-5'-methyl-3-(pyrimidin-2-yl)-8-(trifluoromethyl)-2,3,4,4a-tetrahydro-1H,6H-spiro[pyrazino[1,2-a]quinoline-5,4'-pyrazol]-3'(2'H)-one
CID 17037147
(4aS,5R)-2'-(4-chlorophenyl)-5'-methyl-3-pyrimidin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 98204460
(4aS,5S)-2'-(4-chlorophenyl)-5'-methyl-3-pyrimidin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 98204461
(4aS,5R)-2'-(4-chlorophenyl)-5'-methyl-3-pyridin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 98204462
(4aS,5S)-2'-(4-chlorophenyl)-5'-methyl-3-pyridin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 98204463
(4aR,5R)-2'-(4-chlorophenyl)-5'-methyl-3-pyrimidin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 124807539
(4aR,5S)-2'-(4-chlorophenyl)-5'-methyl-3-pyrimidin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 124807540
(4aR,5S)-2'-(4-chlorophenyl)-5'-methyl-3-pyridin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 124809890
(4aR,5R)-2'-(4-chlorophenyl)-5'-methyl-3-pyridin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 124809893
5'-methyl-2'-phenyl-3-(pyrimidin-2-yl)-2,3,4,4a-tetrahydro-1H,6H-spiro[pyrazino[1,2-a]quinoline-5,4'-pyrazol]-3'(2'H)-one
CID 17037069
9-chloro-5'-methyl-2'-phenyl-3-(pyridin-2-yl)-2,3,4,4a-tetrahydro-1H,6H-spiro[pyrazino[1,2-a]quinoline-5,4'-pyrazol]-3'(2'H)-one
CID 17037076

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2'-(4-chlorophenyl)-5'-methyl-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?
The IUPAC name of 8-bromo-2'-(4-chlorophenyl)-5'-methyl-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one (CID 17037140) is 8-bromo-2'-(4-chlorophenyl)-5'-methyl-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one.
What is the SMILES notation for 8-bromo-2'-(4-chlorophenyl)-5'-methyl-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?
The canonical SMILES for 8-bromo-2'-(4-chlorophenyl)-5'-methyl-3-pyrimidin-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)C12Cc1cc(Br)ccc1N1CCN(c3ncccn3)CC12.
What is the InChIKey of 8-bromo-2'-(4-chlorophenyl)-5'-methyl-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?
The InChIKey is JEDDVLSLVILIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClN6O/c1-16-25(23(34)33(30-16)20-6-4-19(27)5-7-20)14-17-13-18(26)3-8-21(17)32-12-11-31(15-22(25)32)24-28-9-2-10-29-24/h2-10,13,22H,11-12,14-15H2,1H3.
What are the key properties of 8-bromo-2'-(4-chlorophenyl)-5'-methyl-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?
8-bromo-2'-(4-chlorophenyl)-5'-methyl-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one has a molecular weight of 537.85 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2'-(4-chlorophenyl)-5'-methyl-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one is sourced from PubChem (CID 17037140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).