(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(1,6-dimethylpyridin-1-ium-3-yl)boronic acid;methane;(3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one

C68H89BBrN8O6+ — CID 159058308

About (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(1,6-dimethylpyridin-1-ium-3-yl)boronic acid;methane;(3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one

(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(1,6-dimethylpyridin-1-ium-3-yl)boronic acid;methane;(3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one (PubChem CID 159058308) has the molecular formula C68H89BBrN8O6+ and a molecular weight of 1205.23 g/mol. Its IUPAC name is (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(1,6-dimethylpyridin-1-ium-3-yl)boronic acid;methane;(3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one.

Molecular Properties

• Compound Name: (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(1,6-dimethylpyridin-1-ium-3-yl)boronic acid;methane;(3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one
• PubChem CID: 159058308
• Molecular Formula: C68H89BBrN8O6+
• Molecular Weight: 1205.23 g/mol
• Exact Mass: 1203.62
• IUPAC Name: (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(1,6-dimethylpyridin-1-ium-3-yl)boronic acid;methane;(3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one
• SMILES: C.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4ccc(C)nc4)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(Br)cc3)C2)nc2ccccc21.Cc1ccc(B(O)O)c[n+]1C
• InChI: InChI=1S/C33H40N4O2.C27H34BrN3O2.C7H11BNO2.CH4/c1-24(20-26-12-15-27(16-13-26)28-14-11-25(2)34-22-28)21-32(38)36-17-6-8-29(23-36)33-35-30-9-4-5-10-31(30)37(33)18-7-19-39-3;1-20(17-21-10-12-23(28)13-11-21)18-26(32)30-14-5-7-22(19-30)27-29-24-8-3-4-9-25(24)31(27)15-6-16-33-2;1-6-3-4-7(8(10)11)5-9(6)2;/h4-5,9-16,22,24,29H,6-8,17-21,23H2,1-3H3;3-4,8-13,20,22H,5-7,14-19H2,1-2H3;3-5,10-11H,1-2H3;1H4/q;;+1;/t24-,29-;20-,22-;;/m11../s1
• InChIKey: KNFKMSASJANITD-WYNLUDRTSA-N
• XLogP: 11.36
• TPSA: 151.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.23
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(1,6-dimethylpyridin-1-ium-3-yl)boronic acid;methane;(3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one?

The IUPAC name of (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(1,6-dimethylpyridin-1-ium-3-yl)boronic acid;methane;(3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one (CID 159058308) is (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(1,6-dimethylpyridin-1-ium-3-yl)boronic acid;methane;(3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one.

What is the SMILES notation for (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(1,6-dimethylpyridin-1-ium-3-yl)boronic acid;methane;(3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one?

The canonical SMILES for (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(1,6-dimethylpyridin-1-ium-3-yl)boronic acid;methane;(3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one is C.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4ccc(C)nc4)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(Br)cc3)C2)nc2ccccc21.Cc1ccc(B(O)O)c[n+]1C.

What is the InChIKey of (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(1,6-dimethylpyridin-1-ium-3-yl)boronic acid;methane;(3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one?

The InChIKey is KNFKMSASJANITD-WYNLUDRTSA-N. The full InChI is InChI=1S/C33H40N4O2.C27H34BrN3O2.C7H11BNO2.CH4/c1-24(20-26-12-15-27(16-13-26)28-14-11-25(2)34-22-28)21-32(38)36-17-6-8-29(23-36)33-35-30-9-4-5-10-31(30)37(33)18-7-19-39-3;1-20(17-21-10-12-23(28)13-11-21)18-26(32)30-14-5-7-22(19-30)27-29-24-8-3-4-9-25(24)31(27)15-6-16-33-2;1-6-3-4-7(8(10)11)5-9(6)2;/h4-5,9-16,22,24,29H,6-8,17-21,23H2,1-3H3;3-4,8-13,20,22H,5-7,14-19H2,1-2H3;3-5,10-11H,1-2H3;1H4/q;;+1;/t24-,29-;20-,22-;;/m11../s1.

What are the key properties of (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(1,6-dimethylpyridin-1-ium-3-yl)boronic acid;methane;(3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one?

(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(1,6-dimethylpyridin-1-ium-3-yl)boronic acid;methane;(3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one has a molecular weight of 1205.23 g/mol, XLogP of 11.36, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;(1,6-dimethylpyridin-1-ium-3-yl)boronic acid;methane;(3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one is sourced from PubChem (CID 159058308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).