4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenol;3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-1-amine;N-[3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]acetamide;2-[3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]isoindole-1,3-dione;2-(3-bromopropyl)isoindole-1,3-dione;hydrazine;hydrate

C122H157BrCl4N14O14 — CID 158524189

About 4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenol;3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-1-amine;N-[3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]acetamide;2-[3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]isoindole-1,3-dione;2-(3-bromopropyl)isoindole-1,3-dione;hydrazine;hydrate

4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenol;3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-1-amine;N-[3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]acetamide;2-[3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]isoindole-1,3-dione;2-(3-bromopropyl)isoindole-1,3-dione;hydrazine;hydrate (PubChem CID 158524189) has the molecular formula C122H157BrCl4N14O14 and a molecular weight of 2265.40 g/mol. Its IUPAC name is 4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenol;3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-1-amine;N-[3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]acetamide;2-[3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]isoindole-1,3-dione;2-(3-bromopropyl)isoindole-1,3-dione;hydrazine;hydrate.

Molecular Properties

• Compound Name: 4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenol;3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-1-amine;N-[3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]acetamide;2-[3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]isoindole-1,3-dione;2-(3-bromopropyl)isoindole-1,3-dione;hydrazine;hydrate
• PubChem CID: 158524189
• Molecular Formula: C122H157BrCl4N14O14
• Molecular Weight: 2265.40 g/mol
• Exact Mass: 2260.99
• IUPAC Name: 4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenol;3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-1-amine;N-[3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]acetamide;2-[3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]isoindole-1,3-dione;2-(3-bromopropyl)isoindole-1,3-dione;hydrazine;hydrate
• SMILES: COc1cc(N2CCN3C(c4ccc(OCCCN)c(C)c4C)CCC[C@H]3C2)ccc1Cl.COc1cc(N2CCN3C(c4ccc(OCCCN5C(=O)c6ccccc6C5=O)c(C)c4C)CCC[C@H]3C2)ccc1Cl.COc1cc(N2CCN3C(c4ccc(OCCCNC(C)=O)c(C)c4C)CCC[C@H]3C2)ccc1Cl.COc1cc(N2CCN3[C@@H](CCC[C@@H]3c3ccc(O)c(C)c3C)C2)ccc1Cl.NN.O.O=C1c2ccccc2C(=O)N1CCCBr
• InChI: InChI=1S/C34H38ClN3O4.C28H38ClN3O3.C26H36ClN3O2.C23H29ClN2O2.C11H10BrNO2.H4N2.H2O/c1-22-23(2)31(42-19-7-16-38-33(39)27-9-4-5-10-28(27)34(38)40)15-13-26(22)30-11-6-8-25-21-36(17-18-37(25)30)24-12-14-29(35)32(20-24)41-3;1-19-20(2)27(35-16-6-13-30-21(3)33)12-10-24(19)26-8-5-7-23-18-31(14-15-32(23)26)22-9-11-25(29)28(17-22)34-4;1-18-19(2)25(32-15-5-12-28)11-9-22(18)24-7-4-6-21-17-29(13-14-30(21)24)20-8-10-23(27)26(16-20)31-3;1-15-16(2)22(27)10-8-19(15)21-6-4-5-18-14-25(11-12-26(18)21)17-7-9-20(24)23(13-17)28-3;12-6-3-7-13-10(14)8-4-1-2-5-9(8)11(13)15;1-2;/h4-5,9-10,12-15,20,25,30H,6-8,11,16-19,21H2,1-3H3;9-12,17,23,26H,5-8,13-16,18H2,1-4H3,(H,30,33);8-11,16,21,24H,4-7,12-15,17,28H2,1-3H3;7-10,13,18,21,27H,4-6,11-12,14H2,1-3H3;1-2,4-5H,3,6-7H2;1-2H2;1H2/t25-,30?;23-,26?;21-,24?;18-,21+;;;/m0000.../s1
• InChIKey: GPXCNAIWZGCCMZ-MRSDQZMZSA-N
• XLogP: 21.99
• TPSA: 324.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2265.40
LogP ≤ 5	21.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenol;3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-1-amine;N-[3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]acetamide;2-[3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]isoindole-1,3-dione;2-(3-bromopropyl)isoindole-1,3-dione;hydrazine;hydrate?

The IUPAC name of 4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenol;3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-1-amine;N-[3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]acetamide;2-[3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]isoindole-1,3-dione;2-(3-bromopropyl)isoindole-1,3-dione;hydrazine;hydrate (CID 158524189) is 4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenol;3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-1-amine;N-[3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]acetamide;2-[3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]isoindole-1,3-dione;2-(3-bromopropyl)isoindole-1,3-dione;hydrazine;hydrate.

What is the SMILES notation for 4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenol;3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-1-amine;N-[3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]acetamide;2-[3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]isoindole-1,3-dione;2-(3-bromopropyl)isoindole-1,3-dione;hydrazine;hydrate?

The canonical SMILES for 4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenol;3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-1-amine;N-[3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]acetamide;2-[3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]isoindole-1,3-dione;2-(3-bromopropyl)isoindole-1,3-dione;hydrazine;hydrate is COc1cc(N2CCN3C(c4ccc(OCCCN)c(C)c4C)CCC[C@H]3C2)ccc1Cl.COc1cc(N2CCN3C(c4ccc(OCCCN5C(=O)c6ccccc6C5=O)c(C)c4C)CCC[C@H]3C2)ccc1Cl.COc1cc(N2CCN3C(c4ccc(OCCCNC(C)=O)c(C)c4C)CCC[C@H]3C2)ccc1Cl.COc1cc(N2CCN3[C@@H](CCC[C@@H]3c3ccc(O)c(C)c3C)C2)ccc1Cl.NN.O.O=C1c2ccccc2C(=O)N1CCCBr.

What is the InChIKey of 4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenol;3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-1-amine;N-[3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]acetamide;2-[3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]isoindole-1,3-dione;2-(3-bromopropyl)isoindole-1,3-dione;hydrazine;hydrate?

The InChIKey is GPXCNAIWZGCCMZ-MRSDQZMZSA-N. The full InChI is InChI=1S/C34H38ClN3O4.C28H38ClN3O3.C26H36ClN3O2.C23H29ClN2O2.C11H10BrNO2.H4N2.H2O/c1-22-23(2)31(42-19-7-16-38-33(39)27-9-4-5-10-28(27)34(38)40)15-13-26(22)30-11-6-8-25-21-36(17-18-37(25)30)24-12-14-29(35)32(20-24)41-3;1-19-20(2)27(35-16-6-13-30-21(3)33)12-10-24(19)26-8-5-7-23-18-31(14-15-32(23)26)22-9-11-25(29)28(17-22)34-4;1-18-19(2)25(32-15-5-12-28)11-9-22(18)24-7-4-6-21-17-29(13-14-30(21)24)20-8-10-23(27)26(16-20)31-3;1-15-16(2)22(27)10-8-19(15)21-6-4-5-18-14-25(11-12-26(18)21)17-7-9-20(24)23(13-17)28-3;12-6-3-7-13-10(14)8-4-1-2-5-9(8)11(13)15;1-2;/h4-5,9-10,12-15,20,25,30H,6-8,11,16-19,21H2,1-3H3;9-12,17,23,26H,5-8,13-16,18H2,1-4H3,(H,30,33);8-11,16,21,24H,4-7,12-15,17,28H2,1-3H3;7-10,13,18,21,27H,4-6,11-12,14H2,1-3H3;1-2,4-5H,3,6-7H2;1-2H2;1H2/t25-,30?;23-,26?;21-,24?;18-,21+;;;/m0000.../s1.

What are the key properties of 4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenol;3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-1-amine;N-[3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]acetamide;2-[3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]isoindole-1,3-dione;2-(3-bromopropyl)isoindole-1,3-dione;hydrazine;hydrate?

4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenol;3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-1-amine;N-[3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]acetamide;2-[3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]isoindole-1,3-dione;2-(3-bromopropyl)isoindole-1,3-dione;hydrazine;hydrate has a molecular weight of 2265.40 g/mol, XLogP of 21.99, 29 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenol;3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-1-amine;N-[3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]acetamide;2-[3-[4-[(9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]isoindole-1,3-dione;2-(3-bromopropyl)isoindole-1,3-dione;hydrazine;hydrate is sourced from PubChem (CID 158524189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).