[(3aR,4S,9bR)-8-bromo-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methyl 3,3-dimethylbutanoate;[(3aR,4S,9bR)-8-(3-fluorophenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol;[(3aR,4S,9bR)-8-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol;1-O-benzyl 4-O-(3,3-dimethylbutanoyl) (3aR,4S,9bR)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate;carbanide;(3-fluorophenyl)boronic acid;(4-methoxyphenyl)boronic acid;bis(palladium(2+))

C116H137B2Br2F2N11O15Pd2 — CID 161126032

About [(3aR,4S,9bR)-8-bromo-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methyl 3,3-dimethylbutanoate;[(3aR,4S,9bR)-8-(3-fluorophenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol;[(3aR,4S,9bR)-8-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol;1-O-benzyl 4-O-(3,3-dimethylbutanoyl) (3aR,4S,9bR)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate;carbanide;(3-fluorophenyl)boronic acid;(4-methoxyphenyl)boronic acid;bis(palladium(2+))

[(3aR,4S,9bR)-8-bromo-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methyl 3,3-dimethylbutanoate;[(3aR,4S,9bR)-8-(3-fluorophenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol;[(3aR,4S,9bR)-8-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol;1-O-benzyl 4-O-(3,3-dimethylbutanoyl) (3aR,4S,9bR)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate;carbanide;(3-fluorophenyl)boronic acid;(4-methoxyphenyl)boronic acid;bis(palladium(2+)) (PubChem CID 161126032) has the molecular formula C116H137B2Br2F2N11O15Pd2 and a molecular weight of 2357.70 g/mol. Its IUPAC name is [(3aR,4S,9bR)-8-bromo-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methyl 3,3-dimethylbutanoate;[(3aR,4S,9bR)-8-(3-fluorophenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol;[(3aR,4S,9bR)-8-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol;1-O-benzyl 4-O-(3,3-dimethylbutanoyl) (3aR,4S,9bR)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate;carbanide;(3-fluorophenyl)boronic acid;(4-methoxyphenyl)boronic acid;bis(palladium(2+)).

Molecular Properties

• Compound Name: [(3aR,4S,9bR)-8-bromo-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methyl 3,3-dimethylbutanoate;[(3aR,4S,9bR)-8-(3-fluorophenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol;[(3aR,4S,9bR)-8-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol;1-O-benzyl 4-O-(3,3-dimethylbutanoyl) (3aR,4S,9bR)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate;carbanide;(3-fluorophenyl)boronic acid;(4-methoxyphenyl)boronic acid;bis(palladium(2+))
• PubChem CID: 161126032
• Molecular Formula: C116H137B2Br2F2N11O15Pd2
• Molecular Weight: 2357.70 g/mol
• Exact Mass: 2353.69
• IUPAC Name: [(3aR,4S,9bR)-8-bromo-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methyl 3,3-dimethylbutanoate;[(3aR,4S,9bR)-8-(3-fluorophenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol;[(3aR,4S,9bR)-8-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol;1-O-benzyl 4-O-(3,3-dimethylbutanoyl) (3aR,4S,9bR)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate;carbanide;(3-fluorophenyl)boronic acid;(4-methoxyphenyl)boronic acid;bis(palladium(2+))
• SMILES: CC(C)(C)CC(=O)OC(=O)[C@H]1Nc2ccc(Br)cc2[C@H]2[C@@H]1CCN2C(=O)OCc1ccccc1.CC(C)(C)CC(=O)OC[C@H]1Nc2ccc(Br)cc2[C@H]2[C@@H]1CCN2Cc1ccncc1.COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2Cc2ccncc2)[C@@H](CO)N3)cc1.COc1ccc(B(O)O)cc1.OB(O)c1cccc(F)c1.OC[C@H]1Nc2ccc(-c3cccc(F)c3)cc2[C@H]2[C@@H]1CCN2Cc1ccncc1.[CH3-].[CH3-].[CH3-].[CH3-].[Pd+2].[Pd+2]
• InChI: InChI=1S/C26H29BrN2O5.C25H27N3O2.C24H30BrN3O2.C24H24FN3O.C7H9BO3.C6H6BFO2.4CH3.2Pd/c1-26(2,3)14-21(30)34-24(31)22-18-11-12-29(25(32)33-15-16-7-5-4-6-8-16)23(18)19-13-17(27)9-10-20(19)28-22;1-30-20-5-2-18(3-6-20)19-4-7-23-22(14-19)25-21(24(16-29)27-23)10-13-28(25)15-17-8-11-26-12-9-17;1-24(2,3)13-22(29)30-15-21-18-8-11-28(14-16-6-9-26-10-7-16)23(18)19-12-17(25)4-5-20(19)27-21;25-19-3-1-2-17(12-19)18-4-5-22-21(13-18)24-20(23(15-29)27-22)8-11-28(24)14-16-6-9-26-10-7-16;1-11-7-4-2-6(3-5-7)8(9)10;8-6-3-1-2-5(4-6)7(9)10;;;;;;/h4-10,13,18,22-23,28H,11-12,14-15H2,1-3H3;2-9,11-12,14,21,24-25,27,29H,10,13,15-16H2,1H3;4-7,9-10,12,18,21,23,27H,8,11,13-15H2,1-3H3;1-7,9-10,12-13,20,23-24,27,29H,8,11,14-15H2;2-5,9-10H,1H3;1-4,9-10H;4*1H3;;/q;;;;;;4*-1;2*+2/t18-,22+,23-;21-,24-,25-;18-,21-,23-;20-,23-,24-;;;;;;;;/m1111......../s1
• InChIKey: ULOLMPMGJFPQTK-DJSNOGCWSA-N
• XLogP: 19.65
• TPSA: 335.56 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2357.70
LogP ≤ 5	19.65
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,9bR)-8-bromo-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methyl 3,3-dimethylbutanoate;[(3aR,4S,9bR)-8-(3-fluorophenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol;[(3aR,4S,9bR)-8-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol;1-O-benzyl 4-O-(3,3-dimethylbutanoyl) (3aR,4S,9bR)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate;carbanide;(3-fluorophenyl)boronic acid;(4-methoxyphenyl)boronic acid;bis(palladium(2+))?

The IUPAC name of [(3aR,4S,9bR)-8-bromo-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methyl 3,3-dimethylbutanoate;[(3aR,4S,9bR)-8-(3-fluorophenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol;[(3aR,4S,9bR)-8-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol;1-O-benzyl 4-O-(3,3-dimethylbutanoyl) (3aR,4S,9bR)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate;carbanide;(3-fluorophenyl)boronic acid;(4-methoxyphenyl)boronic acid;bis(palladium(2+)) (CID 161126032) is [(3aR,4S,9bR)-8-bromo-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methyl 3,3-dimethylbutanoate;[(3aR,4S,9bR)-8-(3-fluorophenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol;[(3aR,4S,9bR)-8-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol;1-O-benzyl 4-O-(3,3-dimethylbutanoyl) (3aR,4S,9bR)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate;carbanide;(3-fluorophenyl)boronic acid;(4-methoxyphenyl)boronic acid;bis(palladium(2+)).

What is the SMILES notation for [(3aR,4S,9bR)-8-bromo-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methyl 3,3-dimethylbutanoate;[(3aR,4S,9bR)-8-(3-fluorophenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol;[(3aR,4S,9bR)-8-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol;1-O-benzyl 4-O-(3,3-dimethylbutanoyl) (3aR,4S,9bR)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate;carbanide;(3-fluorophenyl)boronic acid;(4-methoxyphenyl)boronic acid;bis(palladium(2+))?

The canonical SMILES for [(3aR,4S,9bR)-8-bromo-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methyl 3,3-dimethylbutanoate;[(3aR,4S,9bR)-8-(3-fluorophenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol;[(3aR,4S,9bR)-8-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol;1-O-benzyl 4-O-(3,3-dimethylbutanoyl) (3aR,4S,9bR)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate;carbanide;(3-fluorophenyl)boronic acid;(4-methoxyphenyl)boronic acid;bis(palladium(2+)) is CC(C)(C)CC(=O)OC(=O)[C@H]1Nc2ccc(Br)cc2[C@H]2[C@@H]1CCN2C(=O)OCc1ccccc1.CC(C)(C)CC(=O)OC[C@H]1Nc2ccc(Br)cc2[C@H]2[C@@H]1CCN2Cc1ccncc1.COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2Cc2ccncc2)[C@@H](CO)N3)cc1.COc1ccc(B(O)O)cc1.OB(O)c1cccc(F)c1.OC[C@H]1Nc2ccc(-c3cccc(F)c3)cc2[C@H]2[C@@H]1CCN2Cc1ccncc1.[CH3-].[CH3-].[CH3-].[CH3-].[Pd+2].[Pd+2].

What is the InChIKey of [(3aR,4S,9bR)-8-bromo-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methyl 3,3-dimethylbutanoate;[(3aR,4S,9bR)-8-(3-fluorophenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol;[(3aR,4S,9bR)-8-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol;1-O-benzyl 4-O-(3,3-dimethylbutanoyl) (3aR,4S,9bR)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate;carbanide;(3-fluorophenyl)boronic acid;(4-methoxyphenyl)boronic acid;bis(palladium(2+))?

The InChIKey is ULOLMPMGJFPQTK-DJSNOGCWSA-N. The full InChI is InChI=1S/C26H29BrN2O5.C25H27N3O2.C24H30BrN3O2.C24H24FN3O.C7H9BO3.C6H6BFO2.4CH3.2Pd/c1-26(2,3)14-21(30)34-24(31)22-18-11-12-29(25(32)33-15-16-7-5-4-6-8-16)23(18)19-13-17(27)9-10-20(19)28-22;1-30-20-5-2-18(3-6-20)19-4-7-23-22(14-19)25-21(24(16-29)27-23)10-13-28(25)15-17-8-11-26-12-9-17;1-24(2,3)13-22(29)30-15-21-18-8-11-28(14-16-6-9-26-10-7-16)23(18)19-12-17(25)4-5-20(19)27-21;25-19-3-1-2-17(12-19)18-4-5-22-21(13-18)24-20(23(15-29)27-22)8-11-28(24)14-16-6-9-26-10-7-16;1-11-7-4-2-6(3-5-7)8(9)10;8-6-3-1-2-5(4-6)7(9)10;;;;;;/h4-10,13,18,22-23,28H,11-12,14-15H2,1-3H3;2-9,11-12,14,21,24-25,27,29H,10,13,15-16H2,1H3;4-7,9-10,12,18,21,23,27H,8,11,13-15H2,1-3H3;1-7,9-10,12-13,20,23-24,27,29H,8,11,14-15H2;2-5,9-10H,1H3;1-4,9-10H;4*1H3;;/q;;;;;;4*-1;2*+2/t18-,22+,23-;21-,24-,25-;18-,21-,23-;20-,23-,24-;;;;;;;;/m1111......../s1.

What are the key properties of [(3aR,4S,9bR)-8-bromo-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methyl 3,3-dimethylbutanoate;[(3aR,4S,9bR)-8-(3-fluorophenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol;[(3aR,4S,9bR)-8-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol;1-O-benzyl 4-O-(3,3-dimethylbutanoyl) (3aR,4S,9bR)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate;carbanide;(3-fluorophenyl)boronic acid;(4-methoxyphenyl)boronic acid;bis(palladium(2+))?

[(3aR,4S,9bR)-8-bromo-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methyl 3,3-dimethylbutanoate;[(3aR,4S,9bR)-8-(3-fluorophenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol;[(3aR,4S,9bR)-8-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol;1-O-benzyl 4-O-(3,3-dimethylbutanoyl) (3aR,4S,9bR)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate;carbanide;(3-fluorophenyl)boronic acid;(4-methoxyphenyl)boronic acid;bis(palladium(2+)) has a molecular weight of 2357.70 g/mol, XLogP of 19.65, 21 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4S,9bR)-8-bromo-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methyl 3,3-dimethylbutanoate;[(3aR,4S,9bR)-8-(3-fluorophenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol;[(3aR,4S,9bR)-8-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol;1-O-benzyl 4-O-(3,3-dimethylbutanoyl) (3aR,4S,9bR)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate;carbanide;(3-fluorophenyl)boronic acid;(4-methoxyphenyl)boronic acid;bis(palladium(2+)) is sourced from PubChem (CID 161126032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).