[(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;[2-(2-methylpropylamino)-3-pyridinyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen

C75H98F7N11O6 — CID 157219413

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;[2-(2-methylpropylamino)-3-pyridinyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen

[(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;[2-(2-methylpropylamino)-3-pyridinyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen (PubChem CID 157219413) has the molecular formula C75H98F7N11O6 and a molecular weight of 1382.67 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;[2-(2-methylpropylamino)-3-pyridinyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen.

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;[2-(2-methylpropylamino)-3-pyridinyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen
• PubChem CID: 157219413
• Molecular Formula: C75H98F7N11O6
• Molecular Weight: 1382.67 g/mol
• Exact Mass: 1381.76
• 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;[2-(2-methylpropylamino)-3-pyridinyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen
• SMILES: CC(C)CNc1ncccc1C(=O)N1CCC2(CC1)c1ccc(C(F)(F)F)n1CCN2C.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.[H][H].[H][H]
• InChI: InChI=1S/C27H37N3O2.C25H27F4N3O3.C23H30F3N5O.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;1-16(2)15-28-20-17(5-4-10-27-20)21(32)30-11-8-22(9-12-30)18-6-7-19(23(24,25)26)31(18)14-13-29(22)3;;/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;4-7,10,16H,8-9,11-15H2,1-3H3,(H,27,28);2*1H/t21-,22-;;;;/m0..../s1
• InChIKey: ASUNYWNOZAXPFV-VDUNKYASSA-N
• XLogP: 13.79
• TPSA: 154.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1382.67
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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;[2-(2-methylpropylamino)-3-pyridinyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen?

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;[2-(2-methylpropylamino)-3-pyridinyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen (CID 157219413) 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;[2-(2-methylpropylamino)-3-pyridinyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen.

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;[2-(2-methylpropylamino)-3-pyridinyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen?

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;[2-(2-methylpropylamino)-3-pyridinyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen is CC(C)CNc1ncccc1C(=O)N1CCC2(CC1)c1ccc(C(F)(F)F)n1CCN2C.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.[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;[2-(2-methylpropylamino)-3-pyridinyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen?

The InChIKey is ASUNYWNOZAXPFV-VDUNKYASSA-N. The full InChI is InChI=1S/C27H37N3O2.C25H27F4N3O3.C23H30F3N5O.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;1-16(2)15-28-20-17(5-4-10-27-20)21(32)30-11-8-22(9-12-30)18-6-7-19(23(24,25)26)31(18)14-13-29(22)3;;/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;4-7,10,16H,8-9,11-15H2,1-3H3,(H,27,28);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;[2-(2-methylpropylamino)-3-pyridinyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen?

[(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;[2-(2-methylpropylamino)-3-pyridinyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen has a molecular weight of 1382.67 g/mol, XLogP of 13.79, 11 rotatable bonds, 2 hydrogen bond donors, and 14 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;[2-(2-methylpropylamino)-3-pyridinyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen is sourced from PubChem (CID 157219413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).