(4aR,5S)-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

C29H30N4O2 — CID 92823715

About (4aR,5S)-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

(4aR,5S)-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 (PubChem CID 92823715) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is (4aR,5S)-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.

Molecular Properties

• Compound Name: (4aR,5S)-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
• PubChem CID: 92823715
• Molecular Formula: C29H30N4O2
• Molecular Weight: 466.59 g/mol
• Exact Mass: 466.24
• IUPAC Name: (4aR,5S)-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
• SMILES: COc1ccc(N2CCN3c4ccccc4C[C@]4(C(=O)N(c5ccc(C)cc5)N=C4C)[C@@H]3C2)cc1
• InChI: InChI=1S/C29H30N4O2/c1-20-8-10-24(11-9-20)33-28(34)29(21(2)30-33)18-22-6-4-5-7-26(22)32-17-16-31(19-27(29)32)23-12-14-25(35-3)15-13-23/h4-15,27H,16-19H2,1-3H3/t27-,29+/m0/s1
• InChIKey: MGYJKQTUAYBLTQ-LMSSTIIKSA-N
• XLogP: 4.66
• TPSA: 48.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.59
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-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?

The IUPAC name of (4aR,5S)-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 92823715) is (4aR,5S)-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.

What is the SMILES notation for (4aR,5S)-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?

The canonical SMILES for (4aR,5S)-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 is COc1ccc(N2CCN3c4ccccc4C[C@]4(C(=O)N(c5ccc(C)cc5)N=C4C)[C@@H]3C2)cc1.

What is the InChIKey of (4aR,5S)-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?

The InChIKey is MGYJKQTUAYBLTQ-LMSSTIIKSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-20-8-10-24(11-9-20)33-28(34)29(21(2)30-33)18-22-6-4-5-7-26(22)32-17-16-31(19-27(29)32)23-12-14-25(35-3)15-13-23/h4-15,27H,16-19H2,1-3H3/t27-,29+/m0/s1.

What are the key properties of (4aR,5S)-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?

(4aR,5S)-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 has a molecular weight of 466.59 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5S)-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 is sourced from PubChem (CID 92823715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).