(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

C24H28N4O2 — CID 124805705

IUPAC(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
SMILESCC1=NN(c2ccc(C)cc2)C(=O)[C@@]12Cc1ccccc1N1CCN(CCO)C[C@H]12
InChIInChI=1S/C24H28N4O2/c1-17-7-9-20(10-8-17)28-23(30)24(18(2)25-28)15-19-5-3-4-6-21(19)27-12-11-26(13-14-29)16-22(24)27/h3-10,22,29H,11-16H2,1-2H3/t22-,24-/m0/s1
InChIKeyBKTKCSYTIZBPQN-UPVQGACJSA-N
MW404.51 g/mol
LogP2.44
Rot. Bonds3

About (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

(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 (PubChem CID 124805705) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124805705
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name(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
SMILESCC1=NN(c2ccc(C)cc2)C(=O)[C@@]12Cc1ccccc1N1CCN(CCO)C[C@H]12
InChIInChI=1S/C24H28N4O2/c1-17-7-9-20(10-8-17)28-23(30)24(18(2)25-28)15-19-5-3-4-6-21(19)27-12-11-26(13-14-29)16-22(24)27/h3-10,22,29H,11-16H2,1-2H3/t22-,24-/m0/s1
InChIKeyBKTKCSYTIZBPQN-UPVQGACJSA-N
XLogP2.44
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=NN(c2ccc(C)cc2)C(=O)[C@@]12Cc1ccccc1N1CCN(CCO)C[C@H]12.
What is the InChIKey of (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?
The InChIKey is BKTKCSYTIZBPQN-UPVQGACJSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-17-7-9-20(10-8-17)28-23(30)24(18(2)25-28)15-19-5-3-4-6-21(19)27-12-11-26(13-14-29)16-22(24)27/h3-10,22,29H,11-16H2,1-2H3/t22-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 404.51 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124805705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).