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

C92H103F2N17O4S3 — CID 160946269

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

(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;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-fluorophenyl)-3-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 160946269) has the molecular formula C92H103F2N17O4S3 and a molecular weight of 1645.15 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;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-fluorophenyl)-3-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

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;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-fluorophenyl)-3-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
• PubChem CID: 160946269
• Molecular Formula: C92H103F2N17O4S3
• Molecular Weight: 1645.15 g/mol
• Exact Mass: 1643.75
• 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;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-fluorophenyl)-3-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
• SMILES: CC1CN2C(=O)C(CCCc3cccc4ncsc34)CC2CN1c1ccccc1F.Cc1ccc(N2CCN3C(=O)C(CCCc4cccc5ncsc45)CC3C2)nc1.Cc1ccc(N2CCN3C(=O)C(CCNCc4cccc5ncnn45)C[C@H]3C2)nc1.O=C1C(CCCc2cccc3ncsc23)CC2CN(c3ccccc3F)CCN12
• InChI: InChI=1S/C24H26FN3OS.C23H24FN3OS.C23H26N4OS.C22H27N7O/c1-16-13-28-19(14-27(16)22-11-3-2-9-20(22)25)12-18(24(28)29)8-4-6-17-7-5-10-21-23(17)30-15-26-21;24-19-8-1-2-10-21(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;1-16-8-9-21(24-13-16)26-10-11-27-19(14-26)12-18(23(27)28)6-2-4-17-5-3-7-20-22(17)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/h2-3,5,7,9-11,15-16,18-19H,4,6,8,12-14H2,1H3;1-2,4,6,8-10,15,17-18H,3,5,7,11-14H2;3,5,7-9,13,15,18-19H,2,4,6,10-12,14H2,1H3;2-6,12,15,17,19,23H,7-11,13-14H2,1H3/t;;;17?,19-/m...0/s1
• InChIKey: SVDOZRCCUXHTGC-SOVHOYILSA-N
• XLogP: 15.09
• TPSA: 200.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1645.15
LogP ≤ 5	15.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

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;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-fluorophenyl)-3-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?

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;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-fluorophenyl)-3-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 160946269) 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;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-fluorophenyl)-3-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

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;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-fluorophenyl)-3-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?

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;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-fluorophenyl)-3-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is CC1CN2C(=O)C(CCCc3cccc4ncsc34)CC2CN1c1ccccc1F.Cc1ccc(N2CCN3C(=O)C(CCCc4cccc5ncsc45)CC3C2)nc1.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;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-fluorophenyl)-3-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?

The InChIKey is SVDOZRCCUXHTGC-SOVHOYILSA-N. The full InChI is InChI=1S/C24H26FN3OS.C23H24FN3OS.C23H26N4OS.C22H27N7O/c1-16-13-28-19(14-27(16)22-11-3-2-9-20(22)25)12-18(24(28)29)8-4-6-17-7-5-10-21-23(17)30-15-26-21;24-19-8-1-2-10-21(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;1-16-8-9-21(24-13-16)26-10-11-27-19(14-26)12-18(23(27)28)6-2-4-17-5-3-7-20-22(17)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/h2-3,5,7,9-11,15-16,18-19H,4,6,8,12-14H2,1H3;1-2,4,6,8-10,15,17-18H,3,5,7,11-14H2;3,5,7-9,13,15,18-19H,2,4,6,10-12,14H2,1H3;2-6,12,15,17,19,23H,7-11,13-14H2,1H3/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;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-fluorophenyl)-3-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?

(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;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-fluorophenyl)-3-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 1645.15 g/mol, XLogP of 15.09, 21 rotatable bonds, 1 hydrogen bond donors, and 20 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;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(2-fluorophenyl)-3-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 160946269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).