[(9aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(3-chloro-4-propan-2-yloxyphenyl)methanone;1-[1'-[3-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2-dimethylpropan-1-one;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(3-hydroxypropoxy)-3-methylphenyl]methanone;molecular hydrogen

C101H137Cl2F5N12O11 — CID 158686419

About [(9aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(3-chloro-4-propan-2-yloxyphenyl)methanone;1-[1'-[3-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2-dimethylpropan-1-one;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(3-hydroxypropoxy)-3-methylphenyl]methanone;molecular hydrogen

[(9aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(3-chloro-4-propan-2-yloxyphenyl)methanone;1-[1'-[3-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2-dimethylpropan-1-one;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(3-hydroxypropoxy)-3-methylphenyl]methanone;molecular hydrogen (PubChem CID 158686419) has the molecular formula C101H137Cl2F5N12O11 and a molecular weight of 1861.18 g/mol. Its IUPAC name is [(9aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(3-chloro-4-propan-2-yloxyphenyl)methanone;1-[1'-[3-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2-dimethylpropan-1-one;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(3-hydroxypropoxy)-3-methylphenyl]methanone;molecular hydrogen.

Molecular Properties

• Compound Name: [(9aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(3-chloro-4-propan-2-yloxyphenyl)methanone;1-[1'-[3-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2-dimethylpropan-1-one;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(3-hydroxypropoxy)-3-methylphenyl]methanone;molecular hydrogen
• PubChem CID: 158686419
• Molecular Formula: C101H137Cl2F5N12O11
• Molecular Weight: 1861.18 g/mol
• Exact Mass: 1858.98
• IUPAC Name: [(9aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(3-chloro-4-propan-2-yloxyphenyl)methanone;1-[1'-[3-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2-dimethylpropan-1-one;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(3-hydroxypropoxy)-3-methylphenyl]methanone;molecular hydrogen
• SMILES: CC(C)Oc1ccc(C(=O)N2CCC3(CC2)c2ccc(Cl)n2CCN3C)cc1Cl.CN1CCn2c(C(=O)C(C)(C)C)ccc2C12CCN(C(=O)c1ccc(C(C)(C)O)c(F)c1)CC2.COc1cc(C(=O)N2CCC3(CC2)NC2CCCC[C@@H]2n2cccc23)ccc1OCCC(C)C.Cc1cc(C(=O)N2CCC3(CC2)c2c(F)cc(C(F)(F)F)n2CCN3C)ccc1OCCCO.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C28H39N3O3.C27H36FN3O3.C24H29F4N3O3.C22H27Cl2N3O2.3H2/c1-20(2)12-18-34-24-11-10-21(19-25(24)33-3)27(32)30-16-13-28(14-17-30)26-9-6-15-31(26)23-8-5-4-7-22(23)29-28;1-25(2,3)23(32)21-9-10-22-27(29(6)15-16-31(21)22)11-13-30(14-12-27)24(33)18-7-8-19(20(28)17-18)26(4,5)34;1-16-14-17(4-5-19(16)34-13-3-12-32)22(33)30-8-6-23(7-9-30)21-18(25)15-20(24(26,27)28)31(21)11-10-29(23)2;1-15(2)29-18-5-4-16(14-17(18)23)21(28)26-10-8-22(9-11-26)19-6-7-20(24)27(19)13-12-25(22)3;;;/h6,9-11,15,19-20,22-23,29H,4-5,7-8,12-14,16-18H2,1-3H3;7-10,17,34H,11-16H2,1-6H3;4-5,14-15,32H,3,6-13H2,1-2H3;4-7,14-15H,8-13H2,1-3H3;3*1H/t22?,23-;;;;;;/m0....../s1
• InChIKey: IFUJFZWLEUEUNY-PEDMWPLFSA-N
• XLogP: 18.49
• TPSA: 217.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1861.18
LogP ≤ 5	18.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(9aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(3-chloro-4-propan-2-yloxyphenyl)methanone;1-[1'-[3-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2-dimethylpropan-1-one;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(3-hydroxypropoxy)-3-methylphenyl]methanone;molecular hydrogen?

The IUPAC name of [(9aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(3-chloro-4-propan-2-yloxyphenyl)methanone;1-[1'-[3-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2-dimethylpropan-1-one;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(3-hydroxypropoxy)-3-methylphenyl]methanone;molecular hydrogen (CID 158686419) is [(9aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(3-chloro-4-propan-2-yloxyphenyl)methanone;1-[1'-[3-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2-dimethylpropan-1-one;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(3-hydroxypropoxy)-3-methylphenyl]methanone;molecular hydrogen.

What is the SMILES notation for [(9aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(3-chloro-4-propan-2-yloxyphenyl)methanone;1-[1'-[3-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2-dimethylpropan-1-one;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(3-hydroxypropoxy)-3-methylphenyl]methanone;molecular hydrogen?

The canonical SMILES for [(9aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(3-chloro-4-propan-2-yloxyphenyl)methanone;1-[1'-[3-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2-dimethylpropan-1-one;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(3-hydroxypropoxy)-3-methylphenyl]methanone;molecular hydrogen is CC(C)Oc1ccc(C(=O)N2CCC3(CC2)c2ccc(Cl)n2CCN3C)cc1Cl.CN1CCn2c(C(=O)C(C)(C)C)ccc2C12CCN(C(=O)c1ccc(C(C)(C)O)c(F)c1)CC2.COc1cc(C(=O)N2CCC3(CC2)NC2CCCC[C@@H]2n2cccc23)ccc1OCCC(C)C.Cc1cc(C(=O)N2CCC3(CC2)c2c(F)cc(C(F)(F)F)n2CCN3C)ccc1OCCCO.[H][H].[H][H].[H][H].

What is the InChIKey of [(9aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(3-chloro-4-propan-2-yloxyphenyl)methanone;1-[1'-[3-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2-dimethylpropan-1-one;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(3-hydroxypropoxy)-3-methylphenyl]methanone;molecular hydrogen?

The InChIKey is IFUJFZWLEUEUNY-PEDMWPLFSA-N. The full InChI is InChI=1S/C28H39N3O3.C27H36FN3O3.C24H29F4N3O3.C22H27Cl2N3O2.3H2/c1-20(2)12-18-34-24-11-10-21(19-25(24)33-3)27(32)30-16-13-28(14-17-30)26-9-6-15-31(26)23-8-5-4-7-22(23)29-28;1-25(2,3)23(32)21-9-10-22-27(29(6)15-16-31(21)22)11-13-30(14-12-27)24(33)18-7-8-19(20(28)17-18)26(4,5)34;1-16-14-17(4-5-19(16)34-13-3-12-32)22(33)30-8-6-23(7-9-30)21-18(25)15-20(24(26,27)28)31(21)11-10-29(23)2;1-15(2)29-18-5-4-16(14-17(18)23)21(28)26-10-8-22(9-11-26)19-6-7-20(24)27(19)13-12-25(22)3;;;/h6,9-11,15,19-20,22-23,29H,4-5,7-8,12-14,16-18H2,1-3H3;7-10,17,34H,11-16H2,1-6H3;4-5,14-15,32H,3,6-13H2,1-2H3;4-7,14-15H,8-13H2,1-3H3;3*1H/t22?,23-;;;;;;/m0....../s1.

What are the key properties of [(9aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(3-chloro-4-propan-2-yloxyphenyl)methanone;1-[1'-[3-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2-dimethylpropan-1-one;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(3-hydroxypropoxy)-3-methylphenyl]methanone;molecular hydrogen?

[(9aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(3-chloro-4-propan-2-yloxyphenyl)methanone;1-[1'-[3-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2-dimethylpropan-1-one;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(3-hydroxypropoxy)-3-methylphenyl]methanone;molecular hydrogen has a molecular weight of 1861.18 g/mol, XLogP of 18.49, 17 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(9aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(3-chloro-4-propan-2-yloxyphenyl)methanone;1-[1'-[3-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2-dimethylpropan-1-one;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(3-hydroxypropoxy)-3-methylphenyl]methanone;molecular hydrogen is sourced from PubChem (CID 158686419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).