1-[1'-(4-tert-butyl-3-methoxybenzoyl)-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone;1-[1'-(4-cyclohexylbenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(4-propan-2-ylsulfonylphenyl)methanone;1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carbaldehyde;molecular hydrogen

C103H133F7N12O12S — CID 158931251

About 1-[1'-(4-tert-butyl-3-methoxybenzoyl)-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone;1-[1'-(4-cyclohexylbenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(4-propan-2-ylsulfonylphenyl)methanone;1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carbaldehyde;molecular hydrogen

1-[1'-(4-tert-butyl-3-methoxybenzoyl)-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone;1-[1'-(4-cyclohexylbenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(4-propan-2-ylsulfonylphenyl)methanone;1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carbaldehyde;molecular hydrogen (PubChem CID 158931251) has the molecular formula C103H133F7N12O12S and a molecular weight of 1896.32 g/mol. Its IUPAC name is 1-[1'-(4-tert-butyl-3-methoxybenzoyl)-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone;1-[1'-(4-cyclohexylbenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(4-propan-2-ylsulfonylphenyl)methanone;1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carbaldehyde;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[1'-(4-tert-butyl-3-methoxybenzoyl)-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone;1-[1'-(4-cyclohexylbenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(4-propan-2-ylsulfonylphenyl)methanone;1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carbaldehyde;molecular hydrogen
• PubChem CID: 158931251
• Molecular Formula: C103H133F7N12O12S
• Molecular Weight: 1896.32 g/mol
• Exact Mass: 1894.98
• IUPAC Name: 1-[1'-(4-tert-butyl-3-methoxybenzoyl)-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone;1-[1'-(4-cyclohexylbenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(4-propan-2-ylsulfonylphenyl)methanone;1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carbaldehyde;molecular hydrogen
• SMILES: CC(=O)c1ccc2n1C(C)(C)CN(C)C21CCN(C(=O)c2ccc(C3CCCCC3)cc2)CC1.CC(C)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)c2c(F)cc(C(F)(F)F)n2CCN3C)cc1.COc1cc(C(=O)N2CCC3(CC2)NC(C)(C)Cn2cc(C(C)=O)cc23)ccc1C(C)(C)C.COc1cc(C(=O)N2CCC3(CC2)c2ccc(C(F)(F)F)n2CCN3C=O)ccc1OC(C)C.[H][H]
• InChI: InChI=1S/C29H39N3O2.C27H37N3O3.C24H28F3N3O4.C23H27F4N3O3S.H2/c1-21(33)25-14-15-26-29(30(4)20-28(2,3)32(25)26)16-18-31(19-17-29)27(34)24-12-10-23(11-13-24)22-8-6-5-7-9-22;1-18(31)20-15-23-27(28-26(5,6)17-30(23)16-20)10-12-29(13-11-27)24(32)19-8-9-21(25(2,3)4)22(14-19)33-7;1-16(2)34-18-5-4-17(14-19(18)33-3)22(32)28-10-8-23(9-11-28)20-6-7-21(24(25,26)27)30(20)13-12-29(23)15-31;1-15(2)34(32,33)17-6-4-16(5-7-17)21(31)29-10-8-22(9-11-29)20-18(24)14-19(23(25,26)27)30(20)13-12-28(22)3;/h10-15,22H,5-9,16-20H2,1-4H3;8-9,14-16,28H,10-13,17H2,1-7H3;4-7,14-16H,8-13H2,1-3H3;4-7,14-15H,8-13H2,1-3H3;1H
• InChIKey: JJBXNZHRIXMOMD-UHFFFAOYSA-N
• XLogP: 18.12
• TPSA: 235.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1896.32
LogP ≤ 5	18.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1'-(4-tert-butyl-3-methoxybenzoyl)-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone;1-[1'-(4-cyclohexylbenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(4-propan-2-ylsulfonylphenyl)methanone;1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carbaldehyde;molecular hydrogen?

The IUPAC name of 1-[1'-(4-tert-butyl-3-methoxybenzoyl)-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone;1-[1'-(4-cyclohexylbenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(4-propan-2-ylsulfonylphenyl)methanone;1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carbaldehyde;molecular hydrogen (CID 158931251) is 1-[1'-(4-tert-butyl-3-methoxybenzoyl)-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone;1-[1'-(4-cyclohexylbenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(4-propan-2-ylsulfonylphenyl)methanone;1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carbaldehyde;molecular hydrogen.

What is the SMILES notation for 1-[1'-(4-tert-butyl-3-methoxybenzoyl)-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone;1-[1'-(4-cyclohexylbenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(4-propan-2-ylsulfonylphenyl)methanone;1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carbaldehyde;molecular hydrogen?

The canonical SMILES for 1-[1'-(4-tert-butyl-3-methoxybenzoyl)-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone;1-[1'-(4-cyclohexylbenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(4-propan-2-ylsulfonylphenyl)methanone;1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carbaldehyde;molecular hydrogen is CC(=O)c1ccc2n1C(C)(C)CN(C)C21CCN(C(=O)c2ccc(C3CCCCC3)cc2)CC1.CC(C)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)c2c(F)cc(C(F)(F)F)n2CCN3C)cc1.COc1cc(C(=O)N2CCC3(CC2)NC(C)(C)Cn2cc(C(C)=O)cc23)ccc1C(C)(C)C.COc1cc(C(=O)N2CCC3(CC2)c2ccc(C(F)(F)F)n2CCN3C=O)ccc1OC(C)C.[H][H].

What is the InChIKey of 1-[1'-(4-tert-butyl-3-methoxybenzoyl)-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone;1-[1'-(4-cyclohexylbenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(4-propan-2-ylsulfonylphenyl)methanone;1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carbaldehyde;molecular hydrogen?

The InChIKey is JJBXNZHRIXMOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O2.C27H37N3O3.C24H28F3N3O4.C23H27F4N3O3S.H2/c1-21(33)25-14-15-26-29(30(4)20-28(2,3)32(25)26)16-18-31(19-17-29)27(34)24-12-10-23(11-13-24)22-8-6-5-7-9-22;1-18(31)20-15-23-27(28-26(5,6)17-30(23)16-20)10-12-29(13-11-27)24(32)19-8-9-21(25(2,3)4)22(14-19)33-7;1-16(2)34-18-5-4-17(14-19(18)33-3)22(32)28-10-8-23(9-11-28)20-6-7-21(24(25,26)27)30(20)13-12-29(23)15-31;1-15(2)34(32,33)17-6-4-16(5-7-17)21(31)29-10-8-22(9-11-29)20-18(24)14-19(23(25,26)27)30(20)13-12-28(22)3;/h10-15,22H,5-9,16-20H2,1-4H3;8-9,14-16,28H,10-13,17H2,1-7H3;4-7,14-16H,8-13H2,1-3H3;4-7,14-15H,8-13H2,1-3H3;1H.

What are the key properties of 1-[1'-(4-tert-butyl-3-methoxybenzoyl)-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone;1-[1'-(4-cyclohexylbenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(4-propan-2-ylsulfonylphenyl)methanone;1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carbaldehyde;molecular hydrogen?

1-[1'-(4-tert-butyl-3-methoxybenzoyl)-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone;1-[1'-(4-cyclohexylbenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(4-propan-2-ylsulfonylphenyl)methanone;1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carbaldehyde;molecular hydrogen has a molecular weight of 1896.32 g/mol, XLogP of 18.12, 14 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1'-(4-tert-butyl-3-methoxybenzoyl)-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone;1-[1'-(4-cyclohexylbenzoyl)-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;[8-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(4-propan-2-ylsulfonylphenyl)methanone;1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carbaldehyde;molecular hydrogen is sourced from PubChem (CID 158931251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).