(4aR,5R)-3-benzyl-5'-methyl-2'-(4-methylphenyl)-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one

C30H29F3N4O — CID 124806017

About (4aR,5R)-3-benzyl-5'-methyl-2'-(4-methylphenyl)-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one

(4aR,5R)-3-benzyl-5'-methyl-2'-(4-methylphenyl)-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one (PubChem CID 124806017) has the molecular formula C30H29F3N4O and a molecular weight of 518.58 g/mol. Its IUPAC name is (4aR,5R)-3-benzyl-5'-methyl-2'-(4-methylphenyl)-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one.

Molecular Properties

• Compound Name: (4aR,5R)-3-benzyl-5'-methyl-2'-(4-methylphenyl)-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
• PubChem CID: 124806017
• Molecular Formula: C30H29F3N4O
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.23
• IUPAC Name: (4aR,5R)-3-benzyl-5'-methyl-2'-(4-methylphenyl)-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
• SMILES: CC1=NN(c2ccc(C)cc2)C(=O)[C@@]12Cc1cc(C(F)(F)F)ccc1N1CCN(Cc3ccccc3)C[C@H]12
• InChI: InChI=1S/C30H29F3N4O/c1-20-8-11-25(12-9-20)37-28(38)29(21(2)34-37)17-23-16-24(30(31,32)33)10-13-26(23)36-15-14-35(19-27(29)36)18-22-6-4-3-5-7-22/h3-13,16,27H,14-15,17-19H2,1-2H3/t27-,29-/m0/s1
• InChIKey: DCDZBOZBYSWDEO-YTMVLYRLSA-N
• XLogP: 5.67
• TPSA: 39.15 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4aR,5R)-3-benzyl-5'-methyl-2'-(4-methylphenyl)-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?

The IUPAC name of (4aR,5R)-3-benzyl-5'-methyl-2'-(4-methylphenyl)-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one (CID 124806017) is (4aR,5R)-3-benzyl-5'-methyl-2'-(4-methylphenyl)-8-(trifluoromethyl)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-benzyl-5'-methyl-2'-(4-methylphenyl)-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?

The canonical SMILES for (4aR,5R)-3-benzyl-5'-methyl-2'-(4-methylphenyl)-8-(trifluoromethyl)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@@]12Cc1cc(C(F)(F)F)ccc1N1CCN(Cc3ccccc3)C[C@H]12.

What is the InChIKey of (4aR,5R)-3-benzyl-5'-methyl-2'-(4-methylphenyl)-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?

The InChIKey is DCDZBOZBYSWDEO-YTMVLYRLSA-N. The full InChI is InChI=1S/C30H29F3N4O/c1-20-8-11-25(12-9-20)37-28(38)29(21(2)34-37)17-23-16-24(30(31,32)33)10-13-26(23)36-15-14-35(19-27(29)36)18-22-6-4-3-5-7-22/h3-13,16,27H,14-15,17-19H2,1-2H3/t27-,29-/m0/s1.

What are the key properties of (4aR,5R)-3-benzyl-5'-methyl-2'-(4-methylphenyl)-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?

(4aR,5R)-3-benzyl-5'-methyl-2'-(4-methylphenyl)-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one has a molecular weight of 518.58 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5R)-3-benzyl-5'-methyl-2'-(4-methylphenyl)-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one is sourced from PubChem (CID 124806017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).