(8aS)-2-(5-methyl-2-pyridinyl)-7-[2-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethylamino)ethyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;methane

C46H55FN10O2S — CID 160512453

About (8aS)-2-(5-methyl-2-pyridinyl)-7-[2-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethylamino)ethyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;methane

(8aS)-2-(5-methyl-2-pyridinyl)-7-[2-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethylamino)ethyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;methane (PubChem CID 160512453) has the molecular formula C46H55FN10O2S and a molecular weight of 831.08 g/mol. Its IUPAC name is (8aS)-2-(5-methyl-2-pyridinyl)-7-[2-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethylamino)ethyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;methane.

Molecular Properties

• Compound Name: (8aS)-2-(5-methyl-2-pyridinyl)-7-[2-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethylamino)ethyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;methane
• PubChem CID: 160512453
• Molecular Formula: C46H55FN10O2S
• Molecular Weight: 831.08 g/mol
• Exact Mass: 830.42
• IUPAC Name: (8aS)-2-(5-methyl-2-pyridinyl)-7-[2-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethylamino)ethyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;methane
• SMILES: C.Cc1ccc(N2CCN3C(=O)C(CCNCc4cccc5ncnn45)C[C@H]3C2)nc1.O=C1C(CCCc2cccc3ncsc23)CC2CN(c3ccccc3F)CCN12
• InChI: InChI=1S/C23H24FN3OS.C22H27N7O.CH4/c24-19-8-1-2-10-21(19)26-11-12-27-18(14-26)13-17(23(27)28)7-3-5-16-6-4-9-20-22(16)29-15-25-20;1-16-5-6-20(24-12-16)27-9-10-28-19(14-27)11-17(22(28)30)7-8-23-13-18-3-2-4-21-25-15-26-29(18)21;/h1-2,4,6,8-10,15,17-18H,3,5,7,11-14H2;2-6,12,15,17,19,23H,7-11,13-14H2,1H3;1H4/t;17?,19-;/m.0./s1
• InChIKey: QTFKTFMGNOTWBK-RBAMZJDGSA-N
• XLogP: 6.78
• TPSA: 115.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.08
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8aS)-2-(5-methyl-2-pyridinyl)-7-[2-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethylamino)ethyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;methane?

The IUPAC name of (8aS)-2-(5-methyl-2-pyridinyl)-7-[2-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethylamino)ethyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;methane (CID 160512453) is (8aS)-2-(5-methyl-2-pyridinyl)-7-[2-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethylamino)ethyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;methane.

What is the SMILES notation for (8aS)-2-(5-methyl-2-pyridinyl)-7-[2-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethylamino)ethyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;methane?

The canonical SMILES for (8aS)-2-(5-methyl-2-pyridinyl)-7-[2-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethylamino)ethyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;methane is C.Cc1ccc(N2CCN3C(=O)C(CCNCc4cccc5ncnn45)C[C@H]3C2)nc1.O=C1C(CCCc2cccc3ncsc23)CC2CN(c3ccccc3F)CCN12.

What is the InChIKey of (8aS)-2-(5-methyl-2-pyridinyl)-7-[2-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethylamino)ethyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;methane?

The InChIKey is QTFKTFMGNOTWBK-RBAMZJDGSA-N. The full InChI is InChI=1S/C23H24FN3OS.C22H27N7O.CH4/c24-19-8-1-2-10-21(19)26-11-12-27-18(14-26)13-17(23(27)28)7-3-5-16-6-4-9-20-22(16)29-15-25-20;1-16-5-6-20(24-12-16)27-9-10-28-19(14-27)11-17(22(28)30)7-8-23-13-18-3-2-4-21-25-15-26-29(18)21;/h1-2,4,6,8-10,15,17-18H,3,5,7,11-14H2;2-6,12,15,17,19,23H,7-11,13-14H2,1H3;1H4/t;17?,19-;/m.0./s1.

What are the key properties of (8aS)-2-(5-methyl-2-pyridinyl)-7-[2-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethylamino)ethyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;methane?

(8aS)-2-(5-methyl-2-pyridinyl)-7-[2-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethylamino)ethyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;methane has a molecular weight of 831.08 g/mol, XLogP of 6.78, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8aS)-2-(5-methyl-2-pyridinyl)-7-[2-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethylamino)ethyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;methane is sourced from PubChem (CID 160512453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).