[(5aS,9aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;1-[1'-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;molecular hydrogen;(2-phenoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone

C77H92F7N9O7 — CID 159026165

About [(5aS,9aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;1-[1'-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;molecular hydrogen;(2-phenoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone

[(5aS,9aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;1-[1'-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;molecular hydrogen;(2-phenoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone (PubChem CID 159026165) has the molecular formula C77H92F7N9O7 and a molecular weight of 1388.62 g/mol. Its IUPAC name is [(5aS,9aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;1-[1'-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;molecular hydrogen;(2-phenoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone.

Molecular Properties

• Compound Name: [(5aS,9aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;1-[1'-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;molecular hydrogen;(2-phenoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone
• PubChem CID: 159026165
• Molecular Formula: C77H92F7N9O7
• Molecular Weight: 1388.62 g/mol
• Exact Mass: 1387.70
• IUPAC Name: [(5aS,9aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;1-[1'-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;molecular hydrogen;(2-phenoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone
• SMILES: CN1CCn2c(C(=O)C(F)(F)F)ccc2C12CCN(C(=O)c1ccc(OCC3CC3)c(F)c1)CC2.COc1cc(C(=O)N2CCC3(CC2)N[C@H]2CCCC[C@@H]2n2cccc23)ccc1C(C)(C)C.O=C(c1ccccc1Oc1ccccc1)N1CCC2(CC1)NCCn1c(C(F)(F)F)ccc12.[H][H].[H][H]
• InChI: InChI=1S/C27H37N3O2.C25H27F4N3O3.C25H24F3N3O2.2H2/c1-26(2,3)20-12-11-19(18-23(20)32-4)25(31)29-16-13-27(14-17-29)24-10-7-15-30(24)22-9-6-5-8-21(22)28-27;1-30-12-13-32-19(22(33)25(27,28)29)5-7-21(32)24(30)8-10-31(11-9-24)23(34)17-4-6-20(18(26)14-17)35-15-16-2-3-16;26-25(27,28)22-11-10-21-24(29-14-17-31(21)22)12-15-30(16-13-24)23(32)19-8-4-5-9-20(19)33-18-6-2-1-3-7-18;;/h7,10-12,15,18,21-22,28H,5-6,8-9,13-14,16-17H2,1-4H3;4-7,14,16H,2-3,8-13,15H2,1H3;1-11,29H,12-17H2;2*1H/t21-,22-;;;;/m0..../s1
• InChIKey: JUHQAWXPIBHKDD-VDUNKYASSA-N
• XLogP: 14.78
• TPSA: 147.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1388.62
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(5aS,9aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;1-[1'-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;molecular hydrogen;(2-phenoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone?

The IUPAC name of [(5aS,9aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;1-[1'-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;molecular hydrogen;(2-phenoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone (CID 159026165) is [(5aS,9aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;1-[1'-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;molecular hydrogen;(2-phenoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone.

What is the SMILES notation for [(5aS,9aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;1-[1'-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;molecular hydrogen;(2-phenoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone?

The canonical SMILES for [(5aS,9aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;1-[1'-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;molecular hydrogen;(2-phenoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone is CN1CCn2c(C(=O)C(F)(F)F)ccc2C12CCN(C(=O)c1ccc(OCC3CC3)c(F)c1)CC2.COc1cc(C(=O)N2CCC3(CC2)N[C@H]2CCCC[C@@H]2n2cccc23)ccc1C(C)(C)C.O=C(c1ccccc1Oc1ccccc1)N1CCC2(CC1)NCCn1c(C(F)(F)F)ccc12.[H][H].[H][H].

What is the InChIKey of [(5aS,9aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;1-[1'-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;molecular hydrogen;(2-phenoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone?

The InChIKey is JUHQAWXPIBHKDD-VDUNKYASSA-N. The full InChI is InChI=1S/C27H37N3O2.C25H27F4N3O3.C25H24F3N3O2.2H2/c1-26(2,3)20-12-11-19(18-23(20)32-4)25(31)29-16-13-27(14-17-29)24-10-7-15-30(24)22-9-6-5-8-21(22)28-27;1-30-12-13-32-19(22(33)25(27,28)29)5-7-21(32)24(30)8-10-31(11-9-24)23(34)17-4-6-20(18(26)14-17)35-15-16-2-3-16;26-25(27,28)22-11-10-21-24(29-14-17-31(21)22)12-15-30(16-13-24)23(32)19-8-4-5-9-20(19)33-18-6-2-1-3-7-18;;/h7,10-12,15,18,21-22,28H,5-6,8-9,13-14,16-17H2,1-4H3;4-7,14,16H,2-3,8-13,15H2,1H3;1-11,29H,12-17H2;2*1H/t21-,22-;;;;/m0..../s1.

What are the key properties of [(5aS,9aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;1-[1'-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;molecular hydrogen;(2-phenoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone?

[(5aS,9aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;1-[1'-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;molecular hydrogen;(2-phenoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone has a molecular weight of 1388.62 g/mol, XLogP of 14.78, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(5aS,9aS)-spiro[5a,6,7,8,9,9a-hexahydro-5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]-(4-tert-butyl-3-methoxyphenyl)methanone;1-[1'-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;molecular hydrogen;(2-phenoxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 159026165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).