7-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-aminopiperidin-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[4-(dimethylamino)piperidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3,4-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one

C110H113N25O10 — CID 158655720

IUPAC7-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-aminopiperidin-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[4-(dimethylamino)piperidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3,4-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2ccc(-c3cc(=O)n4cc(N5CCC(N(C)C)CC5)ccc4n3)cc2o1.Cc1nc2ccc(-c3cc(=O)n4cc(N5CCC(N)CC5)ccc4n3)cc2o1.Cc1nc2ccc(-c3cc(=O)n4cc(N5CCN(C)[C@H](C)C5)ccc4n3)cc2o1.Cc1nc2ccc(-c3cc(=O)n4cc(N5CC[C@H](N(C)C)C5)ccc4n3)cc2o1.Cc1nc2ccc(-c3cc(=O)n4cc(N5C[C@H]6CNC[C@H]6C5)ccc4n3)cc2o1
InChIInChI=1S/C23H25N5O2.C22H21N5O2.2C22H23N5O2.C21H21N5O2/c1-15-24-19-6-4-16(12-21(19)30-15)20-13-23(29)28-14-18(5-7-22(28)25-20)27-10-8-17(9-11-27)26(2)3;1-13-24-18-4-2-14(6-20(18)29-13)19-7-22(28)27-12-17(3-5-21(27)25-19)26-10-15-8-23-9-16(15)11-26;1-14-23-18-6-4-15(10-20(18)29-14)19-11-22(28)27-13-17(5-7-21(27)24-19)26-9-8-16(12-26)25(2)3;1-14-12-26(9-8-25(14)3)17-5-7-21-24-19(11-22(28)27(21)13-17)16-4-6-18-20(10-16)29-15(2)23-18;1-13-23-17-4-2-14(10-19(17)28-13)18-11-21(27)26-12-16(3-5-20(26)24-18)25-8-6-15(22)7-9-25/h4-7,12-14,17H,8-11H2,1-3H3;2-7,12,15-16,23H,8-11H2,1H3;4-7,10-11,13,16H,8-9,12H2,1-3H3;4-7,10-11,13-14H,8-9,12H2,1-3H3;2-5,10-12,15H,6-9,22H2,1H3/t;15-,16+;16-;14-;/m..01./s1
InChIKeyICCMPRXXGMWSRE-RNSAEZNPSA-N
MW1945.28 g/mol
LogP14.45
Rot. Bonds12

About 7-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-aminopiperidin-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[4-(dimethylamino)piperidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3,4-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-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-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-aminopiperidin-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[4-(dimethylamino)piperidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3,4-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 158655720) has the molecular formula C110H113N25O10 and a molecular weight of 1945.28 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-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-aminopiperidin-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[4-(dimethylamino)piperidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3,4-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-aminopiperidin-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[4-(dimethylamino)piperidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3,4-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID158655720
Molecular FormulaC110H113N25O10
Molecular Weight1945.28 g/mol
Exact Mass1943.91
IUPAC Name7-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-aminopiperidin-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[4-(dimethylamino)piperidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3,4-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2ccc(-c3cc(=O)n4cc(N5CCC(N(C)C)CC5)ccc4n3)cc2o1.Cc1nc2ccc(-c3cc(=O)n4cc(N5CCC(N)CC5)ccc4n3)cc2o1.Cc1nc2ccc(-c3cc(=O)n4cc(N5CCN(C)[C@H](C)C5)ccc4n3)cc2o1.Cc1nc2ccc(-c3cc(=O)n4cc(N5CC[C@H](N(C)C)C5)ccc4n3)cc2o1.Cc1nc2ccc(-c3cc(=O)n4cc(N5C[C@H]6CNC[C@H]6C5)ccc4n3)cc2o1
InChIInChI=1S/C23H25N5O2.C22H21N5O2.2C22H23N5O2.C21H21N5O2/c1-15-24-19-6-4-16(12-21(19)30-15)20-13-23(29)28-14-18(5-7-22(28)25-20)27-10-8-17(9-11-27)26(2)3;1-13-24-18-4-2-14(6-20(18)29-13)19-7-22(28)27-12-17(3-5-21(27)25-19)26-10-15-8-23-9-16(15)11-26;1-14-23-18-6-4-15(10-20(18)29-14)19-11-22(28)27-13-17(5-7-21(27)24-19)26-9-8-16(12-26)25(2)3;1-14-12-26(9-8-25(14)3)17-5-7-21-24-19(11-22(28)27(21)13-17)16-4-6-18-20(10-16)29-15(2)23-18;1-13-23-17-4-2-14(10-19(17)28-13)18-11-21(27)26-12-16(3-5-20(26)24-18)25-8-6-15(22)7-9-25/h4-7,12-14,17H,8-11H2,1-3H3;2-7,12,15-16,23H,8-11H2,1H3;4-7,10-11,13,16H,8-9,12H2,1-3H3;4-7,10-11,13-14H,8-9,12H2,1-3H3;2-5,10-12,15H,6-9,22H2,1H3/t;15-,16+;16-;14-;/m..01./s1
InChIKeyICCMPRXXGMWSRE-RNSAEZNPSA-N
XLogP14.45
TPSA365.97 Ų
H-Bond Donors2
H-Bond Acceptors35
Rotatable Bonds12
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001945.28
LogP ≤ 514.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1035

Analyze 7-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-aminopiperidin-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[4-(dimethylamino)piperidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3,4-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-(3-chloro-5-fluorophenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-chloro-5-fluorophenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-methylpiperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(1-methylpyrazol-4-yl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 157086219
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
7-[4-(dimethylamino)piperidin-1-yl]-2-(1-methylindazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;7-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrimido[1,2-b]pyridazin-4-one;7-(4-methyl-1,4-diazepan-1-yl)-2-(1-methylindazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;2-(1-methylindazol-5-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(1-methylindazol-5-yl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 160561812
7-[3-(dimethylamino)pyrrolidin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one
CID 137374531
2-(8-chloro-2-methylimidazo[1,2-a]pyridin-6-yl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;7-[4-(cyclopropylamino)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one;7-[4-(dimethylamino)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-9-methylpyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methoxyphenyl)-9-methyl-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one
CID 162205983
7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methylsulfanylphenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-methyl-1,4-diazepan-1-yl)-2-(2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one
CID 158807637
7-[4-(dimethylamino)piperidin-1-yl]-2-(6-ethyl-5,7-dimethyl-1-benzofuran-2-yl)pyrido[1,2-a]pyrimidin-4-one
CID 123711665
7-(4-aminopiperidin-1-yl)-2-(3-fluoro-4-methoxyphenyl)pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methoxyphenyl)-7-[4-(methylamino)piperidin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 158388470
7-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(3-fluoro-4-methoxyphenyl)pyrido[1,2-a]pyrimidin-4-one;2-[4-(dimethylamino)piperidin-1-yl]-7-(3-fluoro-4-methoxyphenyl)pyrido[1,2-a]pyrimidin-4-one;7-[4-(dimethylamino)piperidin-1-yl]-2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidin-4-one
CID 157263642
7-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)pyrido[1,2-a]pyrimidin-4-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methoxyphenyl)-7-[4-(methylamino)piperidin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-7-(4-methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 160970620
7-(3-ethylpyrrolidin-1-yl)-2-(3-ethylsulfanyl-4-methylphenyl)pyrido[1,2-a]pyrimidin-4-one
CID 142511145
2-[3-(dimethylamino)-4-methoxyphenyl]-7-(4,5-dimethylazocan-1-yl)pyrido[1,2-a]pyrimidin-4-one
CID 142510984

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-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-aminopiperidin-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[4-(dimethylamino)piperidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3,4-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-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-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-aminopiperidin-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[4-(dimethylamino)piperidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3,4-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one (CID 158655720) is 7-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-aminopiperidin-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[4-(dimethylamino)piperidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3,4-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-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-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-aminopiperidin-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[4-(dimethylamino)piperidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3,4-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-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-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-aminopiperidin-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[4-(dimethylamino)piperidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3,4-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one is Cc1nc2ccc(-c3cc(=O)n4cc(N5CCC(N(C)C)CC5)ccc4n3)cc2o1.Cc1nc2ccc(-c3cc(=O)n4cc(N5CCC(N)CC5)ccc4n3)cc2o1.Cc1nc2ccc(-c3cc(=O)n4cc(N5CCN(C)[C@H](C)C5)ccc4n3)cc2o1.Cc1nc2ccc(-c3cc(=O)n4cc(N5CC[C@H](N(C)C)C5)ccc4n3)cc2o1.Cc1nc2ccc(-c3cc(=O)n4cc(N5C[C@H]6CNC[C@H]6C5)ccc4n3)cc2o1.
What is the InChIKey of 7-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-aminopiperidin-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[4-(dimethylamino)piperidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3,4-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is ICCMPRXXGMWSRE-RNSAEZNPSA-N. The full InChI is InChI=1S/C23H25N5O2.C22H21N5O2.2C22H23N5O2.C21H21N5O2/c1-15-24-19-6-4-16(12-21(19)30-15)20-13-23(29)28-14-18(5-7-22(28)25-20)27-10-8-17(9-11-27)26(2)3;1-13-24-18-4-2-14(6-20(18)29-13)19-7-22(28)27-12-17(3-5-21(27)25-19)26-10-15-8-23-9-16(15)11-26;1-14-23-18-6-4-15(10-20(18)29-14)19-11-22(28)27-13-17(5-7-21(27)24-19)26-9-8-16(12-26)25(2)3;1-14-12-26(9-8-25(14)3)17-5-7-21-24-19(11-22(28)27(21)13-17)16-4-6-18-20(10-16)29-15(2)23-18;1-13-23-17-4-2-14(10-19(17)28-13)18-11-21(27)26-12-16(3-5-20(26)24-18)25-8-6-15(22)7-9-25/h4-7,12-14,17H,8-11H2,1-3H3;2-7,12,15-16,23H,8-11H2,1H3;4-7,10-11,13,16H,8-9,12H2,1-3H3;4-7,10-11,13-14H,8-9,12H2,1-3H3;2-5,10-12,15H,6-9,22H2,1H3/t;15-,16+;16-;14-;/m..01./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-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-aminopiperidin-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[4-(dimethylamino)piperidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3,4-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-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-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-aminopiperidin-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[4-(dimethylamino)piperidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3,4-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 1945.28 g/mol, XLogP of 14.45, 12 rotatable bonds, 2 hydrogen bond donors, and 35 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-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-aminopiperidin-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[4-(dimethylamino)piperidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3,4-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 158655720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).