[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]-(2-methyl-4-pyridinyl)methanone;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]methanone

C50H53N11O2 — CID 157153407

About [6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]-(2-methyl-4-pyridinyl)methanone;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]methanone

[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]-(2-methyl-4-pyridinyl)methanone;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]methanone (PubChem CID 157153407) has the molecular formula C50H53N11O2 and a molecular weight of 840.05 g/mol. Its IUPAC name is [6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]-(2-methyl-4-pyridinyl)methanone;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]methanone.

Molecular Properties

• Compound Name: [6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]-(2-methyl-4-pyridinyl)methanone;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]methanone
• PubChem CID: 157153407
• Molecular Formula: C50H53N11O2
• Molecular Weight: 840.05 g/mol
• Exact Mass: 839.44
• IUPAC Name: [6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]-(2-methyl-4-pyridinyl)methanone;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]methanone
• SMILES: CC(C)N1CCN(c2ccc3nc(C(=O)c4ccnc(-c5cncc6ccccc56)c4)[nH]c3c2)CC1.Cc1cc(C(=O)c2nc3ccc(N4CCC(N(C)C)CC4)cc3[nH]2)ccn1
• InChI: InChI=1S/C29H28N6O.C21H25N5O/c1-19(2)34-11-13-35(14-12-34)22-7-8-25-27(16-22)33-29(32-25)28(36)20-9-10-31-26(15-20)24-18-30-17-21-5-3-4-6-23(21)24;1-14-12-15(6-9-22-14)20(27)21-23-18-5-4-17(13-19(18)24-21)26-10-7-16(8-11-26)25(2)3/h3-10,15-19H,11-14H2,1-2H3,(H,32,33);4-6,9,12-13,16H,7-8,10-11H2,1-3H3,(H,23,24)
• InChIKey: ALNHXGVHKOQUJK-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 143.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.05
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]-(2-methyl-4-pyridinyl)methanone;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]methanone?

The IUPAC name of [6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]-(2-methyl-4-pyridinyl)methanone;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]methanone (CID 157153407) is [6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]-(2-methyl-4-pyridinyl)methanone;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]methanone.

What is the SMILES notation for [6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]-(2-methyl-4-pyridinyl)methanone;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]methanone?

The canonical SMILES for [6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]-(2-methyl-4-pyridinyl)methanone;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]methanone is CC(C)N1CCN(c2ccc3nc(C(=O)c4ccnc(-c5cncc6ccccc56)c4)[nH]c3c2)CC1.Cc1cc(C(=O)c2nc3ccc(N4CCC(N(C)C)CC4)cc3[nH]2)ccn1.

What is the InChIKey of [6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]-(2-methyl-4-pyridinyl)methanone;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]methanone?

The InChIKey is ALNHXGVHKOQUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O.C21H25N5O/c1-19(2)34-11-13-35(14-12-34)22-7-8-25-27(16-22)33-29(32-25)28(36)20-9-10-31-26(15-20)24-18-30-17-21-5-3-4-6-23(21)24;1-14-12-15(6-9-22-14)20(27)21-23-18-5-4-17(13-19(18)24-21)26-10-7-16(8-11-26)25(2)3/h3-10,15-19H,11-14H2,1-2H3,(H,32,33);4-6,9,12-13,16H,7-8,10-11H2,1-3H3,(H,23,24).

What are the key properties of [6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]-(2-methyl-4-pyridinyl)methanone;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]methanone?

[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]-(2-methyl-4-pyridinyl)methanone;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]methanone has a molecular weight of 840.05 g/mol, XLogP of 7.96, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]-(2-methyl-4-pyridinyl)methanone;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-propan-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]methanone is sourced from PubChem (CID 157153407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).