1-[1'-(4-tert-butylsulfonylbenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[2-methyl-1'-(3-methyl-4-methylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;1-[1'-[4-(2-hydroxy-2-methylpropoxy)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;methyl 1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carboxylate

C105H139F3N12O16S2 — CID 162000033

About 1-[1'-(4-tert-butylsulfonylbenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[2-methyl-1'-(3-methyl-4-methylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;1-[1'-[4-(2-hydroxy-2-methylpropoxy)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;methyl 1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carboxylate

1-[1'-(4-tert-butylsulfonylbenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[2-methyl-1'-(3-methyl-4-methylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;1-[1'-[4-(2-hydroxy-2-methylpropoxy)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;methyl 1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carboxylate (PubChem CID 162000033) has the molecular formula C105H139F3N12O16S2 and a molecular weight of 1946.46 g/mol. Its IUPAC name is 1-[1'-(4-tert-butylsulfonylbenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[2-methyl-1'-(3-methyl-4-methylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;1-[1'-[4-(2-hydroxy-2-methylpropoxy)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;methyl 1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carboxylate.

Molecular Properties

• Compound Name: 1-[1'-(4-tert-butylsulfonylbenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[2-methyl-1'-(3-methyl-4-methylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;1-[1'-[4-(2-hydroxy-2-methylpropoxy)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;methyl 1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carboxylate
• PubChem CID: 162000033
• Molecular Formula: C105H139F3N12O16S2
• Molecular Weight: 1946.46 g/mol
• Exact Mass: 1944.98
• IUPAC Name: 1-[1'-(4-tert-butylsulfonylbenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[2-methyl-1'-(3-methyl-4-methylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;1-[1'-[4-(2-hydroxy-2-methylpropoxy)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;methyl 1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carboxylate
• SMILES: CC(=O)c1ccc2n1CCN(C)C21CCN(C(=O)c2ccc(OCC(C)(C)O)c(C)c2)CC1.CN1CCn2c(C(=O)C(C)(C)C)ccc2C12CCN(C(=O)c1ccc(S(=O)(=O)C(C)(C)C)cc1)CC2.COC(=O)N1CCn2c(C(F)(F)F)ccc2C12CCN(C(=O)c1ccc(C(C)(C)O)c(C)c1)CC2.Cc1cc(C(=O)N2CCC3(CC2)c2ccc(C(=O)C(C)(C)C)n2CCN3C)ccc1S(C)(=O)=O
• InChI: InChI=1S/C28H39N3O4S.C26H35N3O4S.C26H35N3O4.C25H30F3N3O4/c1-26(2,3)24(32)22-12-13-23-28(29(7)18-19-31(22)23)14-16-30(17-15-28)25(33)20-8-10-21(11-9-20)36(34,35)27(4,5)6;1-18-17-19(7-9-21(18)34(6,32)33)24(31)28-13-11-26(12-14-28)22-10-8-20(23(30)25(2,3)4)29(22)16-15-27(26)5;1-18-16-20(6-8-22(18)33-17-25(3,4)32)24(31)28-12-10-26(11-13-28)23-9-7-21(19(2)30)29(23)15-14-27(26)5;1-16-15-17(5-6-18(16)23(2,3)34)21(32)29-11-9-24(10-12-29)19-7-8-20(25(26,27)28)30(19)13-14-31(24)22(33)35-4/h8-13H,14-19H2,1-7H3;7-10,17H,11-16H2,1-6H3;6-9,16,32H,10-15,17H2,1-5H3;5-8,15,34H,9-14H2,1-4H3
• InChIKey: YSBVBZWKRKKAQV-UHFFFAOYSA-N
• XLogP: 15.35
• TPSA: 309.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1946.46
LogP ≤ 5	15.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 1-[1'-(4-tert-butylsulfonylbenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[2-methyl-1'-(3-methyl-4-methylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;1-[1'-[4-(2-hydroxy-2-methylpropoxy)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;methyl 1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carboxylate?

The IUPAC name of 1-[1'-(4-tert-butylsulfonylbenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[2-methyl-1'-(3-methyl-4-methylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;1-[1'-[4-(2-hydroxy-2-methylpropoxy)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;methyl 1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carboxylate (CID 162000033) is 1-[1'-(4-tert-butylsulfonylbenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[2-methyl-1'-(3-methyl-4-methylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;1-[1'-[4-(2-hydroxy-2-methylpropoxy)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;methyl 1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carboxylate.

What is the SMILES notation for 1-[1'-(4-tert-butylsulfonylbenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[2-methyl-1'-(3-methyl-4-methylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;1-[1'-[4-(2-hydroxy-2-methylpropoxy)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;methyl 1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carboxylate?

The canonical SMILES for 1-[1'-(4-tert-butylsulfonylbenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[2-methyl-1'-(3-methyl-4-methylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;1-[1'-[4-(2-hydroxy-2-methylpropoxy)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;methyl 1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carboxylate is CC(=O)c1ccc2n1CCN(C)C21CCN(C(=O)c2ccc(OCC(C)(C)O)c(C)c2)CC1.CN1CCn2c(C(=O)C(C)(C)C)ccc2C12CCN(C(=O)c1ccc(S(=O)(=O)C(C)(C)C)cc1)CC2.COC(=O)N1CCn2c(C(F)(F)F)ccc2C12CCN(C(=O)c1ccc(C(C)(C)O)c(C)c1)CC2.Cc1cc(C(=O)N2CCC3(CC2)c2ccc(C(=O)C(C)(C)C)n2CCN3C)ccc1S(C)(=O)=O.

What is the InChIKey of 1-[1'-(4-tert-butylsulfonylbenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[2-methyl-1'-(3-methyl-4-methylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;1-[1'-[4-(2-hydroxy-2-methylpropoxy)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;methyl 1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carboxylate?

The InChIKey is YSBVBZWKRKKAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4S.C26H35N3O4S.C26H35N3O4.C25H30F3N3O4/c1-26(2,3)24(32)22-12-13-23-28(29(7)18-19-31(22)23)14-16-30(17-15-28)25(33)20-8-10-21(11-9-20)36(34,35)27(4,5)6;1-18-17-19(7-9-21(18)34(6,32)33)24(31)28-13-11-26(12-14-28)22-10-8-20(23(30)25(2,3)4)29(22)16-15-27(26)5;1-18-16-20(6-8-22(18)33-17-25(3,4)32)24(31)28-12-10-26(11-13-28)23-9-7-21(19(2)30)29(23)15-14-27(26)5;1-16-15-17(5-6-18(16)23(2,3)34)21(32)29-11-9-24(10-12-29)19-7-8-20(25(26,27)28)30(19)13-14-31(24)22(33)35-4/h8-13H,14-19H2,1-7H3;7-10,17H,11-16H2,1-6H3;6-9,16,32H,10-15,17H2,1-5H3;5-8,15,34H,9-14H2,1-4H3.

What are the key properties of 1-[1'-(4-tert-butylsulfonylbenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[2-methyl-1'-(3-methyl-4-methylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;1-[1'-[4-(2-hydroxy-2-methylpropoxy)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;methyl 1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carboxylate?

1-[1'-(4-tert-butylsulfonylbenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[2-methyl-1'-(3-methyl-4-methylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;1-[1'-[4-(2-hydroxy-2-methylpropoxy)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;methyl 1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carboxylate has a molecular weight of 1946.46 g/mol, XLogP of 15.35, 13 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1'-(4-tert-butylsulfonylbenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2-dimethylpropan-1-one;2,2-dimethyl-1-[2-methyl-1'-(3-methyl-4-methylsulfonylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;1-[1'-[4-(2-hydroxy-2-methylpropoxy)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;methyl 1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carboxylate is sourced from PubChem (CID 162000033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).