7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine

C175H218ClF4N41O4 — CID 158928080

IUPAC7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine
SMILESCCCN1C[C@H]2CC[C@@H]1CN2c1cc2c(N[C@H](C)c3cccc(C)c3C)nnc(C)c2cn1.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC5(CCOC5)C4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC5(COCCN5C)C4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCN5CCC[C@@H]5C4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCN5CCOC[C@@H]5C4)cc23)c1Cl.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCN5CCOC[C@@H]5C4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4C[C@H]5CC[C@@H]4CN5CC(F)(F)F)cc23)c1C
InChIInChI=1S/C27H36N6.C26H31F3N6.C25H32N6O.C25H32N6.C24H29ClN6O.C24H29FN6O.C24H29N5O/c1-6-12-32-15-22-11-10-21(32)16-33(22)26-13-24-25(14-28-26)20(5)30-31-27(24)29-19(4)23-9-7-8-17(2)18(23)3;1-15-6-5-7-21(16(15)2)17(3)31-25-22-10-24(30-11-23(22)18(4)32-33-25)35-13-19-8-9-20(35)12-34(19)14-26(27,28)29;1-16-7-6-8-20(17(16)2)18(3)27-24-21-11-23(26-12-22(21)19(4)28-29-24)31-13-25(14-31)15-32-10-9-30(25)5;1-16-7-5-9-21(17(16)2)18(3)27-25-22-13-24(26-14-23(22)19(4)28-29-25)31-12-11-30-10-6-8-20(30)15-31;2*1-15-5-4-6-19(23(15)25)16(2)27-24-20-11-22(26-12-21(20)17(3)28-29-24)31-8-7-30-9-10-32-14-18(30)13-31;1-15-6-5-7-19(16(15)2)17(3)26-23-20-10-22(25-11-21(20)18(4)27-28-23)29-12-24(13-29)8-9-30-14-24/h7-9,13-14,19,21-22H,6,10-12,15-16H2,1-5H3,(H,29,31);5-7,10-11,17,19-20H,8-9,12-14H2,1-4H3,(H,31,33);6-8,11-12,18H,9-10,13-15H2,1-5H3,(H,27,29);5,7,9,13-14,18,20H,6,8,10-12,15H2,1-4H3,(H,27,29);2*4-6,11-12,16,18H,7-10,13-14H2,1-3H3,(H,27,29);5-7,10-11,17H,8-9,12-14H2,1-4H3,(H,26,28)/t19-,21-,22-;17-,19-,20-;18-;18-,20-;2*16-,18+;17-/m1111111/s1
InChIKeyJIRQWCVXYPWLQA-NIHPTEJESA-N
MW3071.40 g/mol
LogP30.39
Rot. Bonds31

About 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine

7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine (PubChem CID 158928080) has the molecular formula C175H218ClF4N41O4 and a molecular weight of 3071.40 g/mol. Its IUPAC name is 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound Name7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine
PubChem CID158928080
Molecular FormulaC175H218ClF4N41O4
Molecular Weight3071.40 g/mol
Exact Mass3068.77
IUPAC Name7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine
SMILESCCCN1C[C@H]2CC[C@@H]1CN2c1cc2c(N[C@H](C)c3cccc(C)c3C)nnc(C)c2cn1.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC5(CCOC5)C4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC5(COCCN5C)C4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCN5CCC[C@@H]5C4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCN5CCOC[C@@H]5C4)cc23)c1Cl.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCN5CCOC[C@@H]5C4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4C[C@H]5CC[C@@H]4CN5CC(F)(F)F)cc23)c1C
InChIInChI=1S/C27H36N6.C26H31F3N6.C25H32N6O.C25H32N6.C24H29ClN6O.C24H29FN6O.C24H29N5O/c1-6-12-32-15-22-11-10-21(32)16-33(22)26-13-24-25(14-28-26)20(5)30-31-27(24)29-19(4)23-9-7-8-17(2)18(23)3;1-15-6-5-7-21(16(15)2)17(3)31-25-22-10-24(30-11-23(22)18(4)32-33-25)35-13-19-8-9-20(35)12-34(19)14-26(27,28)29;1-16-7-6-8-20(17(16)2)18(3)27-24-21-11-23(26-12-22(21)19(4)28-29-24)31-13-25(14-31)15-32-10-9-30(25)5;1-16-7-5-9-21(17(16)2)18(3)27-25-22-13-24(26-14-23(22)19(4)28-29-25)31-12-11-30-10-6-8-20(30)15-31;2*1-15-5-4-6-19(23(15)25)16(2)27-24-20-11-22(26-12-21(20)17(3)28-29-24)31-8-7-30-9-10-32-14-18(30)13-31;1-15-6-5-7-19(16(15)2)17(3)26-23-20-10-22(25-11-21(20)18(4)27-28-23)29-12-24(13-29)8-9-30-14-24/h7-9,13-14,19,21-22H,6,10-12,15-16H2,1-5H3,(H,29,31);5-7,10-11,17,19-20H,8-9,12-14H2,1-4H3,(H,31,33);6-8,11-12,18H,9-10,13-15H2,1-5H3,(H,27,29);5,7,9,13-14,18,20H,6,8,10-12,15H2,1-4H3,(H,27,29);2*4-6,11-12,16,18H,7-10,13-14H2,1-3H3,(H,27,29);5-7,10-11,17H,8-9,12-14H2,1-4H3,(H,26,28)/t19-,21-,22-;17-,19-,20-;18-;18-,20-;2*16-,18+;17-/m1111111/s1
InChIKeyJIRQWCVXYPWLQA-NIHPTEJESA-N
XLogP30.39
TPSA433.94 Ų
H-Bond Donors7
H-Bond Acceptors45
Rotatable Bonds31
Heavy Atoms225
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003071.40
LogP ≤ 530.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1045

Analyze 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine (CID 158928080) is 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine is CCCN1C[C@H]2CC[C@@H]1CN2c1cc2c(N[C@H](C)c3cccc(C)c3C)nnc(C)c2cn1.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC5(CCOC5)C4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CC5(COCCN5C)C4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCN5CCC[C@@H]5C4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCN5CCOC[C@@H]5C4)cc23)c1Cl.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4CCN5CCOC[C@@H]5C4)cc23)c1F.Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(N4C[C@H]5CC[C@@H]4CN5CC(F)(F)F)cc23)c1C.
What is the InChIKey of 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine?
The InChIKey is JIRQWCVXYPWLQA-NIHPTEJESA-N. The full InChI is InChI=1S/C27H36N6.C26H31F3N6.C25H32N6O.C25H32N6.C24H29ClN6O.C24H29FN6O.C24H29N5O/c1-6-12-32-15-22-11-10-21(32)16-33(22)26-13-24-25(14-28-26)20(5)30-31-27(24)29-19(4)23-9-7-8-17(2)18(23)3;1-15-6-5-7-21(16(15)2)17(3)31-25-22-10-24(30-11-23(22)18(4)32-33-25)35-13-19-8-9-20(35)12-34(19)14-26(27,28)29;1-16-7-6-8-20(17(16)2)18(3)27-24-21-11-23(26-12-22(21)19(4)28-29-24)31-13-25(14-31)15-32-10-9-30(25)5;1-16-7-5-9-21(17(16)2)18(3)27-25-22-13-24(26-14-23(22)19(4)28-29-25)31-12-11-30-10-6-8-20(30)15-31;2*1-15-5-4-6-19(23(15)25)16(2)27-24-20-11-22(26-12-21(20)17(3)28-29-24)31-8-7-30-9-10-32-14-18(30)13-31;1-15-6-5-7-19(16(15)2)17(3)26-23-20-10-22(25-11-21(20)18(4)27-28-23)29-12-24(13-29)8-9-30-14-24/h7-9,13-14,19,21-22H,6,10-12,15-16H2,1-5H3,(H,29,31);5-7,10-11,17,19-20H,8-9,12-14H2,1-4H3,(H,31,33);6-8,11-12,18H,9-10,13-15H2,1-5H3,(H,27,29);5,7,9,13-14,18,20H,6,8,10-12,15H2,1-4H3,(H,27,29);2*4-6,11-12,16,18H,7-10,13-14H2,1-3H3,(H,27,29);5-7,10-11,17H,8-9,12-14H2,1-4H3,(H,26,28)/t19-,21-,22-;17-,19-,20-;18-;18-,20-;2*16-,18+;17-/m1111111/s1.
What are the key properties of 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine?
7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine has a molecular weight of 3071.40 g/mol, XLogP of 30.39, 31 rotatable bonds, 7 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;7-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-propyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 158928080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).