1-[1'-(4-ethyl-3-methoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylmethanone;N-methyl-4-[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]benzenesulfonamide;molecular hydrogen

C74H99F5N10O9S — CID 161302251

About 1-[1'-(4-ethyl-3-methoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylmethanone;N-methyl-4-[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]benzenesulfonamide;molecular hydrogen

1-[1'-(4-ethyl-3-methoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylmethanone;N-methyl-4-[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]benzenesulfonamide;molecular hydrogen (PubChem CID 161302251) has the molecular formula C74H99F5N10O9S and a molecular weight of 1399.72 g/mol. Its IUPAC name is 1-[1'-(4-ethyl-3-methoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylmethanone;N-methyl-4-[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]benzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[1'-(4-ethyl-3-methoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylmethanone;N-methyl-4-[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]benzenesulfonamide;molecular hydrogen
• PubChem CID: 161302251
• Molecular Formula: C74H99F5N10O9S
• Molecular Weight: 1399.72 g/mol
• Exact Mass: 1398.72
• IUPAC Name: 1-[1'-(4-ethyl-3-methoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylmethanone;N-methyl-4-[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]benzenesulfonamide;molecular hydrogen
• SMILES: CCc1ccc(C(=O)N2CCC3(CC2)c2ccc(C(C)=O)n2CCN3C)cc1OC.CNS(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)c2ccc(C(F)(F)C(F)(F)F)n2CCN3C)cc1.COc1cc(C(=O)N2CCC3(CC2)NC2CCCCC2n2cccc23)ccc1OCCC(C)C.[H][H].[H][H]
• InChI: InChI=1S/C28H39N3O3.C24H31N3O3.C22H25F5N4O3S.2H2/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;1-5-18-6-7-19(16-21(18)30-4)23(29)26-12-10-24(11-13-26)22-9-8-20(17(2)28)27(22)15-14-25(24)3;1-28-35(33,34)16-5-3-15(4-6-16)19(32)30-11-9-20(10-12-30)17-7-8-18(21(23,24)22(25,26)27)31(17)14-13-29(20)2;;/h6,9-11,15,19-20,22-23,29H,4-5,7-8,12-14,16-18H2,1-3H3;6-9,16H,5,10-15H2,1-4H3;3-8,28H,9-14H2,1-2H3;2*1H
• InChIKey: VHTWBBMHUKRHCQ-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 185.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.72
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1'-(4-ethyl-3-methoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylmethanone;N-methyl-4-[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]benzenesulfonamide;molecular hydrogen?

The IUPAC name of 1-[1'-(4-ethyl-3-methoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylmethanone;N-methyl-4-[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]benzenesulfonamide;molecular hydrogen (CID 161302251) is 1-[1'-(4-ethyl-3-methoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylmethanone;N-methyl-4-[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]benzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 1-[1'-(4-ethyl-3-methoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylmethanone;N-methyl-4-[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]benzenesulfonamide;molecular hydrogen?

The canonical SMILES for 1-[1'-(4-ethyl-3-methoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylmethanone;N-methyl-4-[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]benzenesulfonamide;molecular hydrogen is CCc1ccc(C(=O)N2CCC3(CC2)c2ccc(C(C)=O)n2CCN3C)cc1OC.CNS(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)c2ccc(C(F)(F)C(F)(F)F)n2CCN3C)cc1.COc1cc(C(=O)N2CCC3(CC2)NC2CCCCC2n2cccc23)ccc1OCCC(C)C.[H][H].[H][H].

What is the InChIKey of 1-[1'-(4-ethyl-3-methoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylmethanone;N-methyl-4-[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]benzenesulfonamide;molecular hydrogen?

The InChIKey is VHTWBBMHUKRHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3.C24H31N3O3.C22H25F5N4O3S.2H2/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;1-5-18-6-7-19(16-21(18)30-4)23(29)26-12-10-24(11-13-26)22-9-8-20(17(2)28)27(22)15-14-25(24)3;1-28-35(33,34)16-5-3-15(4-6-16)19(32)30-11-9-20(10-12-30)17-7-8-18(21(23,24)22(25,26)27)31(17)14-13-29(20)2;;/h6,9-11,15,19-20,22-23,29H,4-5,7-8,12-14,16-18H2,1-3H3;6-9,16H,5,10-15H2,1-4H3;3-8,28H,9-14H2,1-2H3;2*1H.

What are the key properties of 1-[1'-(4-ethyl-3-methoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylmethanone;N-methyl-4-[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]benzenesulfonamide;molecular hydrogen?

1-[1'-(4-ethyl-3-methoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylmethanone;N-methyl-4-[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]benzenesulfonamide;molecular hydrogen has a molecular weight of 1399.72 g/mol, XLogP of 12.10, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1'-(4-ethyl-3-methoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[3-methoxy-4-(3-methylbutoxy)phenyl]-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylmethanone;N-methyl-4-[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 161302251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).