7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,5-dimethoxy-2-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one

C108H111N25O11 — CID 159305244

About 7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,5-dimethoxy-2-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one

7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,5-dimethoxy-2-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 159305244) has the molecular formula C108H111N25O11 and a molecular weight of 1935.24 g/mol. Its IUPAC name is 7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,5-dimethoxy-2-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,5-dimethoxy-2-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 159305244
• Molecular Formula: C108H111N25O11
• Molecular Weight: 1935.24 g/mol
• Exact Mass: 1933.89
• IUPAC Name: 7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,5-dimethoxy-2-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one
• SMILES: COc1cnc(-c2cc(=O)n3cc(N4CCNCC4)ccc3n2)cc1OC.Cc1nc2ccc(-c3cc(=O)n4cc(N5CCCN(C)CC5)ccc4n3)cc2o1.Cc1nc2ccc(-c3cc(=O)n4cc(N5CCCNCC5)ccc4n3)cc2o1.Cc1nc2ccc(-c3cc(=O)n4cc(N5CCN6CCC[C@@H]6C5)ccc4n3)cc2o1.Cc1nc2ccc(-c3cc(=O)n4cc(N5CCN6CCC[C@H]6C5)ccc4n3)cc2o1
• InChI: InChI=1S/2C23H23N5O2.C22H23N5O2.C21H21N5O2.C19H21N5O3/c2*1-15-24-19-6-4-16(11-21(19)30-15)20-12-23(29)28-14-18(5-7-22(28)25-20)27-10-9-26-8-2-3-17(26)13-27;1-15-23-18-6-4-16(12-20(18)29-15)19-13-22(28)27-14-17(5-7-21(27)24-19)26-9-3-8-25(2)10-11-26;1-14-23-17-5-3-15(11-19(17)28-14)18-12-21(27)26-13-16(4-6-20(26)24-18)25-9-2-7-22-8-10-25;1-26-16-9-14(21-11-17(16)27-2)15-10-19(25)24-12-13(3-4-18(24)22-15)23-7-5-20-6-8-23/h2*4-7,11-12,14,17H,2-3,8-10,13H2,1H3;4-7,12-14H,3,8-11H2,1-2H3;3-6,11-13,22H,2,7-10H2,1H3;3-4,9-12,20H,5-8H2,1-2H3/t2*17-;;;/m10.../s1
• InChIKey: LBVLDXBBMXIWBX-POMOXLBYSA-N
• XLogP: 12.94
• TPSA: 357.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 36
• Rotatable Bonds: 12
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1935.24
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,5-dimethoxy-2-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,5-dimethoxy-2-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one (CID 159305244) is 7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,5-dimethoxy-2-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,5-dimethoxy-2-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,5-dimethoxy-2-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one is COc1cnc(-c2cc(=O)n3cc(N4CCNCC4)ccc3n2)cc1OC.Cc1nc2ccc(-c3cc(=O)n4cc(N5CCCN(C)CC5)ccc4n3)cc2o1.Cc1nc2ccc(-c3cc(=O)n4cc(N5CCCNCC5)ccc4n3)cc2o1.Cc1nc2ccc(-c3cc(=O)n4cc(N5CCN6CCC[C@@H]6C5)ccc4n3)cc2o1.Cc1nc2ccc(-c3cc(=O)n4cc(N5CCN6CCC[C@H]6C5)ccc4n3)cc2o1.

What is the InChIKey of 7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,5-dimethoxy-2-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one?

The InChIKey is LBVLDXBBMXIWBX-POMOXLBYSA-N. The full InChI is InChI=1S/2C23H23N5O2.C22H23N5O2.C21H21N5O2.C19H21N5O3/c2*1-15-24-19-6-4-16(11-21(19)30-15)20-12-23(29)28-14-18(5-7-22(28)25-20)27-10-9-26-8-2-3-17(26)13-27;1-15-23-18-6-4-16(12-20(18)29-15)19-13-22(28)27-14-17(5-7-21(27)24-19)26-9-3-8-25(2)10-11-26;1-14-23-17-5-3-15(11-19(17)28-14)18-12-21(27)26-13-16(4-6-20(26)24-18)25-9-2-7-22-8-10-25;1-26-16-9-14(21-11-17(16)27-2)15-10-19(25)24-12-13(3-4-18(24)22-15)23-7-5-20-6-8-23/h2*4-7,11-12,14,17H,2-3,8-10,13H2,1H3;4-7,12-14H,3,8-11H2,1-2H3;3-6,11-13,22H,2,7-10H2,1H3;3-4,9-12,20H,5-8H2,1-2H3/t2*17-;;;/m10.../s1.

What are the key properties of 7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,5-dimethoxy-2-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one?

7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,5-dimethoxy-2-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 1935.24 g/mol, XLogP of 12.94, 12 rotatable bonds, 2 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,5-dimethoxy-2-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 159305244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).