7-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one;7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)piperidin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one

C116H136N26O11 — CID 157191964

About 7-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one;7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)piperidin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one

7-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one;7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)piperidin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 157191964) has the molecular formula C116H136N26O11 and a molecular weight of 2070.53 g/mol. Its IUPAC name is 7-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one;7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)piperidin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one;7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)piperidin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 157191964
• Molecular Formula: C116H136N26O11
• Molecular Weight: 2070.53 g/mol
• Exact Mass: 2069.09
• IUPAC Name: 7-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one;7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)piperidin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
• SMILES: COc1ccc(-c2cc(=O)n3cc(N4CCC(N(C)C)CC4)cc(C)c3n2)cc1OC.COc1ccc(-c2cc(=O)n3cc(N4C[C@H]5CN(C)C[C@H]5C4)cc(C)c3n2)cc1OC.COc1ccc(-c2cc(=O)n3cc(N4C[C@H]5CNC[C@H]5C4)cc(C)c3n2)cc1OC.Cc1cn2nc(-c3cc(=O)n4cc(N5CCN(C)[C@@H](C)C5)ccc4n3)cc2c(C)n1.Cc1cn2nc(-c3cc(=O)n4cc(N5C[C@@H](C)N(C)[C@@H](C)C5)ccc4n3)cc2c(C)n1
• InChI: InChI=1S/C24H28N4O3.C24H30N4O3.C23H27N7O.C23H26N4O3.C22H25N7O/c1-15-7-19(27-12-17-10-26(2)11-18(17)13-27)14-28-23(29)9-20(25-24(15)28)16-5-6-21(30-3)22(8-16)31-4;1-16-12-19(27-10-8-18(9-11-27)26(2)3)15-28-23(29)14-20(25-24(16)28)17-6-7-21(30-4)22(13-17)31-5;1-14-10-30-21(17(4)24-14)8-20(26-30)19-9-23(31)29-13-18(6-7-22(29)25-19)28-11-15(2)27(5)16(3)12-28;1-14-6-18(26-11-16-9-24-10-17(16)12-26)13-27-22(28)8-19(25-23(14)27)15-4-5-20(29-2)21(7-15)30-3;1-14-11-29-20(16(3)23-14)9-19(25-29)18-10-22(30)28-13-17(5-6-21(28)24-18)27-8-7-26(4)15(2)12-27/h5-9,14,17-18H,10-13H2,1-4H3;6-7,12-15,18H,8-11H2,1-5H3;6-10,13,15-16H,11-12H2,1-5H3;4-8,13,16-17,24H,9-12H2,1-3H3;5-6,9-11,13,15H,7-8,12H2,1-4H3/t17-,18+;;15-,16+;16-,17+;15-/m....0/s1
• InChIKey: APUMVTMUUADSGQ-JUKWTGNNSA-N
• XLogP: 12.96
• TPSA: 328.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 37
• Rotatable Bonds: 17
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2070.53
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one;7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)piperidin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 7-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one;7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)piperidin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one (CID 157191964) is 7-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one;7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)piperidin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 7-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one;7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)piperidin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 7-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one;7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)piperidin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one is COc1ccc(-c2cc(=O)n3cc(N4CCC(N(C)C)CC4)cc(C)c3n2)cc1OC.COc1ccc(-c2cc(=O)n3cc(N4C[C@H]5CN(C)C[C@H]5C4)cc(C)c3n2)cc1OC.COc1ccc(-c2cc(=O)n3cc(N4C[C@H]5CNC[C@H]5C4)cc(C)c3n2)cc1OC.Cc1cn2nc(-c3cc(=O)n4cc(N5CCN(C)[C@@H](C)C5)ccc4n3)cc2c(C)n1.Cc1cn2nc(-c3cc(=O)n4cc(N5C[C@@H](C)N(C)[C@@H](C)C5)ccc4n3)cc2c(C)n1.

What is the InChIKey of 7-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one;7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)piperidin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?

The InChIKey is APUMVTMUUADSGQ-JUKWTGNNSA-N. The full InChI is InChI=1S/C24H28N4O3.C24H30N4O3.C23H27N7O.C23H26N4O3.C22H25N7O/c1-15-7-19(27-12-17-10-26(2)11-18(17)13-27)14-28-23(29)9-20(25-24(15)28)16-5-6-21(30-3)22(8-16)31-4;1-16-12-19(27-10-8-18(9-11-27)26(2)3)15-28-23(29)14-20(25-24(16)28)17-6-7-21(30-4)22(13-17)31-5;1-14-10-30-21(17(4)24-14)8-20(26-30)19-9-23(31)29-13-18(6-7-22(29)25-19)28-11-15(2)27(5)16(3)12-28;1-14-6-18(26-11-16-9-24-10-17(16)12-26)13-27-22(28)8-19(25-23(14)27)15-4-5-20(29-2)21(7-15)30-3;1-14-11-29-20(16(3)23-14)9-19(25-29)18-10-22(30)28-13-17(5-6-21(28)24-18)27-8-7-26(4)15(2)12-27/h5-9,14,17-18H,10-13H2,1-4H3;6-7,12-15,18H,8-11H2,1-5H3;6-10,13,15-16H,11-12H2,1-5H3;4-8,13,16-17,24H,9-12H2,1-3H3;5-6,9-11,13,15H,7-8,12H2,1-4H3/t17-,18+;;15-,16+;16-,17+;15-/m....0/s1.

What are the key properties of 7-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one;7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)piperidin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?

7-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one;7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)piperidin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 2070.53 g/mol, XLogP of 12.96, 17 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one;7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)piperidin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 157191964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).