8-[(5S)-3,3-dideuterio-2,2,4,5-tetramethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[(1S)-4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;(1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;2-methyl-1-(2-methylphenyl)pyrrole

C101H121N8O3+ — CID 158953607

About 8-[(5S)-3,3-dideuterio-2,2,4,5-tetramethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[(1S)-4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;(1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;2-methyl-1-(2-methylphenyl)pyrrole

8-[(5S)-3,3-dideuterio-2,2,4,5-tetramethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[(1S)-4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;(1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;2-methyl-1-(2-methylphenyl)pyrrole (PubChem CID 158953607) has the molecular formula C101H121N8O3+ and a molecular weight of 1504.19 g/mol. Its IUPAC name is 8-[(5S)-3,3-dideuterio-2,2,4,5-tetramethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[(1S)-4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;(1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;2-methyl-1-(2-methylphenyl)pyrrole.

Molecular Properties

• Compound Name: 8-[(5S)-3,3-dideuterio-2,2,4,5-tetramethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[(1S)-4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;(1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;2-methyl-1-(2-methylphenyl)pyrrole
• PubChem CID: 158953607
• Molecular Formula: C101H121N8O3+
• Molecular Weight: 1504.19 g/mol
• Exact Mass: 1503.01
• IUPAC Name: 8-[(5S)-3,3-dideuterio-2,2,4,5-tetramethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[(1S)-4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;(1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;2-methyl-1-(2-methylphenyl)pyrrole
• SMILES: Cc1ccccc1-n1ccc(-c2ccccc2)[n+]1C.Cc1ccccc1-n1cccc1C.[2H]C([2H])([2H])C1(C)[C@H](C)N(c2c(C)ccc3c2oc2nc(C)ccc23)C(C)(C)C1([2H])[2H].[2H]C1([2H])C2(CCCCC2)[C@H](C)N(c2c(C)ccc3c2oc2ccccc23)C1(C)C.[2H]C1([2H])C2(CCCCC2)[C@H](C)N(c2c(C)ccc3c2oc2nc(C)ccc23)C1(C)C
• InChI: InChI=1S/C25H32N2O.C25H31NO.C22H28N2O.C17H17N2.C12H13N/c1-16-9-11-19-20-12-10-17(2)26-23(20)28-22(19)21(16)27-18(3)25(15-24(27,4)5)13-7-6-8-14-25;1-17-12-13-20-19-10-6-7-11-21(19)27-23(20)22(17)26-18(2)25(16-24(26,3)4)14-8-5-9-15-25;1-13-8-10-16-17-11-9-14(2)23-20(17)25-19(16)18(13)24-15(3)21(4,5)12-22(24,6)7;1-14-8-6-7-11-16(14)19-13-12-17(18(19)2)15-9-4-3-5-10-15;1-10-6-3-4-8-12(10)13-9-5-7-11(13)2/h9-12,18H,6-8,13-15H2,1-5H3;6-7,10-13,18H,5,8-9,14-16H2,1-4H3;8-11,15H,12H2,1-7H3;3-13H,1-2H3;3-9H,1-2H3/q;;;+1;/t2*18-;15-;;/m000../s1/i15D2;16D2;4D3,12D2;;/t2m;15-,21?
• InChIKey: GXZOYKAZSQNZAM-DBFBQIQZSA-N
• XLogP: 26.52
• TPSA: 88.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1504.19
LogP ≤ 5	26.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(5S)-3,3-dideuterio-2,2,4,5-tetramethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[(1S)-4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;(1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;2-methyl-1-(2-methylphenyl)pyrrole?

The IUPAC name of 8-[(5S)-3,3-dideuterio-2,2,4,5-tetramethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[(1S)-4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;(1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;2-methyl-1-(2-methylphenyl)pyrrole (CID 158953607) is 8-[(5S)-3,3-dideuterio-2,2,4,5-tetramethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[(1S)-4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;(1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;2-methyl-1-(2-methylphenyl)pyrrole.

What is the SMILES notation for 8-[(5S)-3,3-dideuterio-2,2,4,5-tetramethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[(1S)-4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;(1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;2-methyl-1-(2-methylphenyl)pyrrole?

The canonical SMILES for 8-[(5S)-3,3-dideuterio-2,2,4,5-tetramethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[(1S)-4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;(1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;2-methyl-1-(2-methylphenyl)pyrrole is Cc1ccccc1-n1ccc(-c2ccccc2)[n+]1C.Cc1ccccc1-n1cccc1C.[2H]C([2H])([2H])C1(C)[C@H](C)N(c2c(C)ccc3c2oc2nc(C)ccc23)C(C)(C)C1([2H])[2H].[2H]C1([2H])C2(CCCCC2)[C@H](C)N(c2c(C)ccc3c2oc2ccccc23)C1(C)C.[2H]C1([2H])C2(CCCCC2)[C@H](C)N(c2c(C)ccc3c2oc2nc(C)ccc23)C1(C)C.

What is the InChIKey of 8-[(5S)-3,3-dideuterio-2,2,4,5-tetramethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[(1S)-4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;(1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;2-methyl-1-(2-methylphenyl)pyrrole?

The InChIKey is GXZOYKAZSQNZAM-DBFBQIQZSA-N. The full InChI is InChI=1S/C25H32N2O.C25H31NO.C22H28N2O.C17H17N2.C12H13N/c1-16-9-11-19-20-12-10-17(2)26-23(20)28-22(19)21(16)27-18(3)25(15-24(27,4)5)13-7-6-8-14-25;1-17-12-13-20-19-10-6-7-11-21(19)27-23(20)22(17)26-18(2)25(16-24(26,3)4)14-8-5-9-15-25;1-13-8-10-16-17-11-9-14(2)23-20(17)25-19(16)18(13)24-15(3)21(4,5)12-22(24,6)7;1-14-8-6-7-11-16(14)19-13-12-17(18(19)2)15-9-4-3-5-10-15;1-10-6-3-4-8-12(10)13-9-5-7-11(13)2/h9-12,18H,6-8,13-15H2,1-5H3;6-7,10-13,18H,5,8-9,14-16H2,1-4H3;8-11,15H,12H2,1-7H3;3-13H,1-2H3;3-9H,1-2H3/q;;;+1;/t2*18-;15-;;/m000../s1/i15D2;16D2;4D3,12D2;;/t2m;15-,21?;;.

What are the key properties of 8-[(5S)-3,3-dideuterio-2,2,4,5-tetramethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[(1S)-4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;(1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;2-methyl-1-(2-methylphenyl)pyrrole?

8-[(5S)-3,3-dideuterio-2,2,4,5-tetramethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[(1S)-4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;(1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;2-methyl-1-(2-methylphenyl)pyrrole has a molecular weight of 1504.19 g/mol, XLogP of 26.52, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(5S)-3,3-dideuterio-2,2,4,5-tetramethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[(1S)-4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;(1S)-4,4-dideuterio-1,3,3-trimethyl-2-(3-methyldibenzofuran-4-yl)-2-azaspiro[4.5]decane;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;2-methyl-1-(2-methylphenyl)pyrrole is sourced from PubChem (CID 158953607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).