(6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one;(6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;[(6R,9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;[(6R,9aS)-6-(4-hydroxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(E)-1-[(2S)-4-benzylpiperazin-2-yl]-4-(4-methoxy-2,3-dimethylphenyl)but-3-en-2-one;tert-butyl (2S)-4-benzyl-2-(2-oxopropyl)piperazine-1-carboxylate;4-methoxy-2,3-dimethylbenzaldehyde

C191H244F9N19O17 — CID 158641937

IUPAC(6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one;(6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;[(6R,9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;[(6R,9aS)-6-(4-hydroxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(E)-1-[(2S)-4-benzylpiperazin-2-yl]-4-(4-methoxy-2,3-dimethylphenyl)but-3-en-2-one;tert-butyl (2S)-4-benzyl-2-(2-oxopropyl)piperazine-1-carboxylate;4-methoxy-2,3-dimethylbenzaldehyde
SMILESCC(=O)C[C@H]1CN(Cc2ccccc2)CCN1C(=O)OC(C)(C)C.CCCOc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C.COc1ccc(/C=C/C(=O)C[C@H]2CN(Cc3ccccc3)CCN2)c(C)c1C.COc1ccc(C=O)c(C)c1C.COc1ccc([C@H]2CC(=O)C[C@H]3CN(Cc4ccccc4)CCN32)c(C)c1C.COc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C.COc1ccc([C@H]2CCC[C@H]3CN(Cc4ccccc4)CCN32)c(C)c1C.COc1ccc([C@H]2CCC[C@H]3CNCCN32)c(C)c1C.Cc1c(O)ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c1C
InChIInChI=1S/C26H32F3N3O2.C24H28F3N3O2.2C24H30N2O2.C24H32N2O.C23H26F3N3O2.C19H28N2O3.C17H26N2O.C10H12O2/c1-4-14-34-23-10-9-21(17(2)18(23)3)22-7-5-6-20-16-31(12-13-32(20)22)25(33)19-8-11-24(30-15-19)26(27,28)29;1-15-16(2)21(32-3)9-8-19(15)20-6-4-5-18-14-29(11-12-30(18)20)23(31)17-7-10-22(28-13-17)24(25,26)27;1-17-18(2)24(28-3)10-9-22(17)23-14-21(27)13-20-16-25(11-12-26(20)23)15-19-7-5-4-6-8-19;1-18-19(2)24(28-3)12-10-21(18)9-11-23(27)15-22-17-26(14-13-25-22)16-20-7-5-4-6-8-20;1-18-19(2)24(27-3)13-12-22(18)23-11-7-10-21-17-25(14-15-26(21)23)16-20-8-5-4-6-9-20;1-14-15(2)20(30)8-7-18(14)19-5-3-4-17-13-28(10-11-29(17)19)22(31)16-6-9-21(27-12-16)23(24,25)26;1-15(22)12-17-14-20(13-16-8-6-5-7-9-16)10-11-21(17)18(23)24-19(2,3)4;1-12-13(2)17(20-3)8-7-15(12)16-6-4-5-14-11-18-9-10-19(14)16;1-7-8(2)10(12-3)5-4-9(7)6-11/h8-11,15,20,22H,4-7,12-14,16H2,1-3H3;7-10,13,18,20H,4-6,11-12,14H2,1-3H3;4-10,20,23H,11-16H2,1-3H3;4-12,22,25H,13-17H2,1-3H3;4-6,8-9,12-13,21,23H,7,10-11,14-17H2,1-3H3;6-9,12,17,19,30H,3-5,10-11,13H2,1-2H3;5-9,17H,10-14H2,1-4H3;7-8,14,16,18H,4-6,9-11H2,1-3H3;4-6H,1-3H3/b;;;11-9+;;;;;/t20-,22+;18-,20+;20-,23+;22-;21-,23+;17-,19+;17-;14-,16+;/m00000000./s1
InChIKeyIAMLCMDAZXSCRJ-PUJLAFJCSA-N
MW3249.15 g/mol
LogP35.22
Rot. Bonds33

About (6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one;(6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;[(6R,9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;[(6R,9aS)-6-(4-hydroxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(E)-1-[(2S)-4-benzylpiperazin-2-yl]-4-(4-methoxy-2,3-dimethylphenyl)but-3-en-2-one;tert-butyl (2S)-4-benzyl-2-(2-oxopropyl)piperazine-1-carboxylate;4-methoxy-2,3-dimethylbenzaldehyde

(6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one;(6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;[(6R,9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;[(6R,9aS)-6-(4-hydroxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(E)-1-[(2S)-4-benzylpiperazin-2-yl]-4-(4-methoxy-2,3-dimethylphenyl)but-3-en-2-one;tert-butyl (2S)-4-benzyl-2-(2-oxopropyl)piperazine-1-carboxylate;4-methoxy-2,3-dimethylbenzaldehyde (PubChem CID 158641937) has the molecular formula C191H244F9N19O17 and a molecular weight of 3249.15 g/mol. Its IUPAC name is (6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one;(6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;[(6R,9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;[(6R,9aS)-6-(4-hydroxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(E)-1-[(2S)-4-benzylpiperazin-2-yl]-4-(4-methoxy-2,3-dimethylphenyl)but-3-en-2-one;tert-butyl (2S)-4-benzyl-2-(2-oxopropyl)piperazine-1-carboxylate;4-methoxy-2,3-dimethylbenzaldehyde.

Molecular Properties

Compound Name(6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one;(6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;[(6R,9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;[(6R,9aS)-6-(4-hydroxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(E)-1-[(2S)-4-benzylpiperazin-2-yl]-4-(4-methoxy-2,3-dimethylphenyl)but-3-en-2-one;tert-butyl (2S)-4-benzyl-2-(2-oxopropyl)piperazine-1-carboxylate;4-methoxy-2,3-dimethylbenzaldehyde
PubChem CID158641937
Molecular FormulaC191H244F9N19O17
Molecular Weight3249.15 g/mol
Exact Mass3246.87
IUPAC Name(6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one;(6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;[(6R,9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;[(6R,9aS)-6-(4-hydroxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(E)-1-[(2S)-4-benzylpiperazin-2-yl]-4-(4-methoxy-2,3-dimethylphenyl)but-3-en-2-one;tert-butyl (2S)-4-benzyl-2-(2-oxopropyl)piperazine-1-carboxylate;4-methoxy-2,3-dimethylbenzaldehyde
SMILESCC(=O)C[C@H]1CN(Cc2ccccc2)CCN1C(=O)OC(C)(C)C.CCCOc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C.COc1ccc(/C=C/C(=O)C[C@H]2CN(Cc3ccccc3)CCN2)c(C)c1C.COc1ccc(C=O)c(C)c1C.COc1ccc([C@H]2CC(=O)C[C@H]3CN(Cc4ccccc4)CCN32)c(C)c1C.COc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C.COc1ccc([C@H]2CCC[C@H]3CN(Cc4ccccc4)CCN32)c(C)c1C.COc1ccc([C@H]2CCC[C@H]3CNCCN32)c(C)c1C.Cc1c(O)ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c1C
InChIInChI=1S/C26H32F3N3O2.C24H28F3N3O2.2C24H30N2O2.C24H32N2O.C23H26F3N3O2.C19H28N2O3.C17H26N2O.C10H12O2/c1-4-14-34-23-10-9-21(17(2)18(23)3)22-7-5-6-20-16-31(12-13-32(20)22)25(33)19-8-11-24(30-15-19)26(27,28)29;1-15-16(2)21(32-3)9-8-19(15)20-6-4-5-18-14-29(11-12-30(18)20)23(31)17-7-10-22(28-13-17)24(25,26)27;1-17-18(2)24(28-3)10-9-22(17)23-14-21(27)13-20-16-25(11-12-26(20)23)15-19-7-5-4-6-8-19;1-18-19(2)24(28-3)12-10-21(18)9-11-23(27)15-22-17-26(14-13-25-22)16-20-7-5-4-6-8-20;1-18-19(2)24(27-3)13-12-22(18)23-11-7-10-21-17-25(14-15-26(21)23)16-20-8-5-4-6-9-20;1-14-15(2)20(30)8-7-18(14)19-5-3-4-17-13-28(10-11-29(17)19)22(31)16-6-9-21(27-12-16)23(24,25)26;1-15(22)12-17-14-20(13-16-8-6-5-7-9-16)10-11-21(17)18(23)24-19(2,3)4;1-12-13(2)17(20-3)8-7-15(12)16-6-4-5-14-11-18-9-10-19(14)16;1-7-8(2)10(12-3)5-4-9(7)6-11/h8-11,15,20,22H,4-7,12-14,16H2,1-3H3;7-10,13,18,20H,4-6,11-12,14H2,1-3H3;4-10,20,23H,11-16H2,1-3H3;4-12,22,25H,13-17H2,1-3H3;4-6,8-9,12-13,21,23H,7,10-11,14-17H2,1-3H3;6-9,12,17,19,30H,3-5,10-11,13H2,1-2H3;5-9,17H,10-14H2,1-4H3;7-8,14,16,18H,4-6,9-11H2,1-3H3;4-6H,1-3H3/b;;;11-9+;;;;;/t20-,22+;18-,20+;20-,23+;22-;21-,23+;17-,19+;17-;14-,16+;/m00000000./s1
InChIKeyIAMLCMDAZXSCRJ-PUJLAFJCSA-N
XLogP35.22
TPSA338.72 Ų
H-Bond Donors3
H-Bond Acceptors32
Rotatable Bonds33
Heavy Atoms236
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003249.15
LogP ≤ 535.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one;(6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;[(6R,9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;[(6R,9aS)-6-(4-hydroxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(E)-1-[(2S)-4-benzylpiperazin-2-yl]-4-(4-methoxy-2,3-dimethylphenyl)but-3-en-2-one;tert-butyl (2S)-4-benzyl-2-(2-oxopropyl)piperazine-1-carboxylate;4-methoxy-2,3-dimethylbenzaldehyde with MolForge

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Related Compounds

tert-butyl N-[2-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]carbamate
CID 58588649
[(6R,9aS)-6-[4-[3-(ethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)pyridin-3-yl]methanone
CID 58588697
[(6R,9aS)-6-[4-(3-aminopropoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)pyridin-3-yl]methanone
CID 58589035
[(6R,9aS)-6-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)pyridin-3-yl]methanone
CID 58589040
[(6R,9aS)-6-[4-[2-(2-hydroxyethylamino)ethoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)pyridin-3-yl]methanone
CID 58589302
[(6R,9aS)-6-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)pyridin-3-yl]methanone
CID 58589336
N-[3-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]acetamide
CID 69386903
[6-[4-[3-(Ethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 76824474
[(6R)-6-[4-[2-(2-hydroxyethylamino)ethoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)pyridin-3-yl]methanone
CID 143169291
[(6R)-6-[4-(3-aminopropoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)pyridin-3-yl]methanone
CID 143169431
tert-butyl N-[2-[2,3-dimethyl-4-[(6R)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]phenoxy]ethyl]carbamate
CID 143169463
[(6R)-6-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)pyridin-3-yl]methanone
CID 143169465

Frequently Asked Questions

What is the IUPAC name of (6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one;(6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;[(6R,9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;[(6R,9aS)-6-(4-hydroxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(E)-1-[(2S)-4-benzylpiperazin-2-yl]-4-(4-methoxy-2,3-dimethylphenyl)but-3-en-2-one;tert-butyl (2S)-4-benzyl-2-(2-oxopropyl)piperazine-1-carboxylate;4-methoxy-2,3-dimethylbenzaldehyde?
The IUPAC name of (6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one;(6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;[(6R,9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;[(6R,9aS)-6-(4-hydroxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(E)-1-[(2S)-4-benzylpiperazin-2-yl]-4-(4-methoxy-2,3-dimethylphenyl)but-3-en-2-one;tert-butyl (2S)-4-benzyl-2-(2-oxopropyl)piperazine-1-carboxylate;4-methoxy-2,3-dimethylbenzaldehyde (CID 158641937) is (6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one;(6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;[(6R,9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;[(6R,9aS)-6-(4-hydroxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(E)-1-[(2S)-4-benzylpiperazin-2-yl]-4-(4-methoxy-2,3-dimethylphenyl)but-3-en-2-one;tert-butyl (2S)-4-benzyl-2-(2-oxopropyl)piperazine-1-carboxylate;4-methoxy-2,3-dimethylbenzaldehyde.
What is the SMILES notation for (6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one;(6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;[(6R,9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;[(6R,9aS)-6-(4-hydroxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(E)-1-[(2S)-4-benzylpiperazin-2-yl]-4-(4-methoxy-2,3-dimethylphenyl)but-3-en-2-one;tert-butyl (2S)-4-benzyl-2-(2-oxopropyl)piperazine-1-carboxylate;4-methoxy-2,3-dimethylbenzaldehyde?
The canonical SMILES for (6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one;(6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;[(6R,9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;[(6R,9aS)-6-(4-hydroxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(E)-1-[(2S)-4-benzylpiperazin-2-yl]-4-(4-methoxy-2,3-dimethylphenyl)but-3-en-2-one;tert-butyl (2S)-4-benzyl-2-(2-oxopropyl)piperazine-1-carboxylate;4-methoxy-2,3-dimethylbenzaldehyde is CC(=O)C[C@H]1CN(Cc2ccccc2)CCN1C(=O)OC(C)(C)C.CCCOc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C.COc1ccc(/C=C/C(=O)C[C@H]2CN(Cc3ccccc3)CCN2)c(C)c1C.COc1ccc(C=O)c(C)c1C.COc1ccc([C@H]2CC(=O)C[C@H]3CN(Cc4ccccc4)CCN32)c(C)c1C.COc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C.COc1ccc([C@H]2CCC[C@H]3CN(Cc4ccccc4)CCN32)c(C)c1C.COc1ccc([C@H]2CCC[C@H]3CNCCN32)c(C)c1C.Cc1c(O)ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c1C.
What is the InChIKey of (6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one;(6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;[(6R,9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;[(6R,9aS)-6-(4-hydroxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(E)-1-[(2S)-4-benzylpiperazin-2-yl]-4-(4-methoxy-2,3-dimethylphenyl)but-3-en-2-one;tert-butyl (2S)-4-benzyl-2-(2-oxopropyl)piperazine-1-carboxylate;4-methoxy-2,3-dimethylbenzaldehyde?
The InChIKey is IAMLCMDAZXSCRJ-PUJLAFJCSA-N. The full InChI is InChI=1S/C26H32F3N3O2.C24H28F3N3O2.2C24H30N2O2.C24H32N2O.C23H26F3N3O2.C19H28N2O3.C17H26N2O.C10H12O2/c1-4-14-34-23-10-9-21(17(2)18(23)3)22-7-5-6-20-16-31(12-13-32(20)22)25(33)19-8-11-24(30-15-19)26(27,28)29;1-15-16(2)21(32-3)9-8-19(15)20-6-4-5-18-14-29(11-12-30(18)20)23(31)17-7-10-22(28-13-17)24(25,26)27;1-17-18(2)24(28-3)10-9-22(17)23-14-21(27)13-20-16-25(11-12-26(20)23)15-19-7-5-4-6-8-19;1-18-19(2)24(28-3)12-10-21(18)9-11-23(27)15-22-17-26(14-13-25-22)16-20-7-5-4-6-8-20;1-18-19(2)24(27-3)13-12-22(18)23-11-7-10-21-17-25(14-15-26(21)23)16-20-8-5-4-6-9-20;1-14-15(2)20(30)8-7-18(14)19-5-3-4-17-13-28(10-11-29(17)19)22(31)16-6-9-21(27-12-16)23(24,25)26;1-15(22)12-17-14-20(13-16-8-6-5-7-9-16)10-11-21(17)18(23)24-19(2,3)4;1-12-13(2)17(20-3)8-7-15(12)16-6-4-5-14-11-18-9-10-19(14)16;1-7-8(2)10(12-3)5-4-9(7)6-11/h8-11,15,20,22H,4-7,12-14,16H2,1-3H3;7-10,13,18,20H,4-6,11-12,14H2,1-3H3;4-10,20,23H,11-16H2,1-3H3;4-12,22,25H,13-17H2,1-3H3;4-6,8-9,12-13,21,23H,7,10-11,14-17H2,1-3H3;6-9,12,17,19,30H,3-5,10-11,13H2,1-2H3;5-9,17H,10-14H2,1-4H3;7-8,14,16,18H,4-6,9-11H2,1-3H3;4-6H,1-3H3/b;;;11-9+;;;;;/t20-,22+;18-,20+;20-,23+;22-;21-,23+;17-,19+;17-;14-,16+;/m00000000./s1.
What are the key properties of (6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one;(6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;[(6R,9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;[(6R,9aS)-6-(4-hydroxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(E)-1-[(2S)-4-benzylpiperazin-2-yl]-4-(4-methoxy-2,3-dimethylphenyl)but-3-en-2-one;tert-butyl (2S)-4-benzyl-2-(2-oxopropyl)piperazine-1-carboxylate;4-methoxy-2,3-dimethylbenzaldehyde?
(6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one;(6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;[(6R,9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;[(6R,9aS)-6-(4-hydroxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(E)-1-[(2S)-4-benzylpiperazin-2-yl]-4-(4-methoxy-2,3-dimethylphenyl)but-3-en-2-one;tert-butyl (2S)-4-benzyl-2-(2-oxopropyl)piperazine-1-carboxylate;4-methoxy-2,3-dimethylbenzaldehyde has a molecular weight of 3249.15 g/mol, XLogP of 35.22, 33 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one;(6R,9aS)-2-benzyl-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;[(6R,9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;[(6R,9aS)-6-(4-hydroxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;[(6R,9aS)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;(E)-1-[(2S)-4-benzylpiperazin-2-yl]-4-(4-methoxy-2,3-dimethylphenyl)but-3-en-2-one;tert-butyl (2S)-4-benzyl-2-(2-oxopropyl)piperazine-1-carboxylate;4-methoxy-2,3-dimethylbenzaldehyde is sourced from PubChem (CID 158641937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).