(4aR,5S)-9-chloro-5'-methyl-2'-phenyl-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one

C25H23ClN6O — CID 124811910

IUPAC(4aR,5S)-9-chloro-5'-methyl-2'-phenyl-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@]12Cc1ccc(Cl)cc1N1CCN(c3ncccn3)C[C@H]12
InChIInChI=1S/C25H23ClN6O/c1-17-25(23(33)32(29-17)20-6-3-2-4-7-20)15-18-8-9-19(26)14-21(18)31-13-12-30(16-22(25)31)24-27-10-5-11-28-24/h2-11,14,22H,12-13,15-16H2,1H3/t22-,25+/m0/s1
InChIKeyYZYYWTRSNBGLPR-WIOPSUGQSA-N
MW458.95 g/mol
LogP3.79
Rot. Bonds2

About (4aR,5S)-9-chloro-5'-methyl-2'-phenyl-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one

(4aR,5S)-9-chloro-5'-methyl-2'-phenyl-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one (PubChem CID 124811910) has the molecular formula C25H23ClN6O and a molecular weight of 458.95 g/mol. Its IUPAC name is (4aR,5S)-9-chloro-5'-methyl-2'-phenyl-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one.

Molecular Properties

Compound Name(4aR,5S)-9-chloro-5'-methyl-2'-phenyl-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
PubChem CID124811910
Molecular FormulaC25H23ClN6O
Molecular Weight458.95 g/mol
Exact Mass458.16
IUPAC Name(4aR,5S)-9-chloro-5'-methyl-2'-phenyl-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@]12Cc1ccc(Cl)cc1N1CCN(c3ncccn3)C[C@H]12
InChIInChI=1S/C25H23ClN6O/c1-17-25(23(33)32(29-17)20-6-3-2-4-7-20)15-18-8-9-19(26)14-21(18)31-13-12-30(16-22(25)31)24-27-10-5-11-28-24/h2-11,14,22H,12-13,15-16H2,1H3/t22-,25+/m0/s1
InChIKeyYZYYWTRSNBGLPR-WIOPSUGQSA-N
XLogP3.79
TPSA64.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,5S)-9-chloro-5'-methyl-2'-phenyl-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one with MolForge

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Related Compounds

9-chloro-5'-methyl-2'-phenyl-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 17037077
(4aS,5R)-9-chloro-5'-methyl-2'-phenyl-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 92823684
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 17037147
(4aS,5S)-9-chloro-2'-(4-chlorophenyl)-3-(4-methoxyphenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 93153159
(4aS,5S)-9-chloro-3-(4-methoxyphenyl)-5'-methyl-2'-(4-methylphenyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 93153153
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
3-benzyl-9-chloro-5'-methyl-2'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 17037072
3-(4-methoxyphenyl)-5'-methyl-2'-phenylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 17037066
(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
(3S,4aR,5S)-3-benzyl-9-chloro-2'-(4-chlorophenyl)-5'-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 124528210
(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
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

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-9-chloro-5'-methyl-2'-phenyl-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?
The IUPAC name of (4aR,5S)-9-chloro-5'-methyl-2'-phenyl-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one (CID 124811910) is (4aR,5S)-9-chloro-5'-methyl-2'-phenyl-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 (4aR,5S)-9-chloro-5'-methyl-2'-phenyl-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?
The canonical SMILES for (4aR,5S)-9-chloro-5'-methyl-2'-phenyl-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one is CC1=NN(c2ccccc2)C(=O)[C@]12Cc1ccc(Cl)cc1N1CCN(c3ncccn3)C[C@H]12.
What is the InChIKey of (4aR,5S)-9-chloro-5'-methyl-2'-phenyl-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?
The InChIKey is YZYYWTRSNBGLPR-WIOPSUGQSA-N. The full InChI is InChI=1S/C25H23ClN6O/c1-17-25(23(33)32(29-17)20-6-3-2-4-7-20)15-18-8-9-19(26)14-21(18)31-13-12-30(16-22(25)31)24-27-10-5-11-28-24/h2-11,14,22H,12-13,15-16H2,1H3/t22-,25+/m0/s1.
What are the key properties of (4aR,5S)-9-chloro-5'-methyl-2'-phenyl-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?
(4aR,5S)-9-chloro-5'-methyl-2'-phenyl-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 458.95 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-9-chloro-5'-methyl-2'-phenyl-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 124811910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).