2-[1-[4-[(4-benzyl-1,4-diazepan-1-yl)methyl]phenyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(1-benzylpiperidin-4-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(2-methoxy-4-methylphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-phenoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[4-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzimidazol-2-yl]pyridine-4-carboxylic acid

C139H121N19O12 — CID 158549715

About 2-[1-[4-[(4-benzyl-1,4-diazepan-1-yl)methyl]phenyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(1-benzylpiperidin-4-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(2-methoxy-4-methylphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-phenoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[4-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzimidazol-2-yl]pyridine-4-carboxylic acid

2-[1-[4-[(4-benzyl-1,4-diazepan-1-yl)methyl]phenyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(1-benzylpiperidin-4-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(2-methoxy-4-methylphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-phenoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[4-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzimidazol-2-yl]pyridine-4-carboxylic acid (PubChem CID 158549715) has the molecular formula C139H121N19O12 and a molecular weight of 2249.62 g/mol. Its IUPAC name is 2-[1-[4-[(4-benzyl-1,4-diazepan-1-yl)methyl]phenyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(1-benzylpiperidin-4-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(2-methoxy-4-methylphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-phenoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[4-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzimidazol-2-yl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-[4-[(4-benzyl-1,4-diazepan-1-yl)methyl]phenyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(1-benzylpiperidin-4-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(2-methoxy-4-methylphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-phenoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[4-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzimidazol-2-yl]pyridine-4-carboxylic acid
• PubChem CID: 158549715
• Molecular Formula: C139H121N19O12
• Molecular Weight: 2249.62 g/mol
• Exact Mass: 2247.94
• IUPAC Name: 2-[1-[4-[(4-benzyl-1,4-diazepan-1-yl)methyl]phenyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(1-benzylpiperidin-4-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(2-methoxy-4-methylphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-phenoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[4-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzimidazol-2-yl]pyridine-4-carboxylic acid
• SMILES: COc1cc(C)ccc1Cn1c(-c2cc(C(=O)O)ccn2)nc2ccccc21.O=C(O)c1ccnc(-c2nc3ccccc3n2-c2ccc(CN3CCCN(Cc4ccccc4)CC3)cc2)c1.O=C(O)c1ccnc(-c2nc3ccccc3n2-c2ccc(CNCc3ccc(-c4ccccc4)cc3)cc2)c1.O=C(O)c1ccnc(-c2nc3ccccc3n2CC2CCN(Cc3ccccc3)CC2)c1.O=C(O)c1ccnc(-c2nc3ccccc3n2Cc2ccc(Oc3ccccc3)cc2)c1
• InChI: InChI=1S/C33H26N4O2.C32H31N5O2.C26H26N4O2.C26H19N3O3.C22H19N3O3/c38-33(39)27-18-19-35-30(20-27)32-36-29-8-4-5-9-31(29)37(32)28-16-12-24(13-17-28)22-34-21-23-10-14-26(15-11-23)25-6-2-1-3-7-25;38-32(39)26-15-16-33-29(21-26)31-34-28-9-4-5-10-30(28)37(31)27-13-11-25(12-14-27)23-36-18-6-17-35(19-20-36)22-24-7-2-1-3-8-24;31-26(32)21-10-13-27-23(16-21)25-28-22-8-4-5-9-24(22)30(25)18-20-11-14-29(15-12-20)17-19-6-2-1-3-7-19;30-26(31)19-14-15-27-23(16-19)25-28-22-8-4-5-9-24(22)29(25)17-18-10-12-21(13-11-18)32-20-6-2-1-3-7-20;1-14-7-8-16(20(11-14)28-2)13-25-19-6-4-3-5-17(19)24-21(25)18-12-15(22(26)27)9-10-23-18/h1-20,34H,21-22H2,(H,38,39);1-5,7-16,21H,6,17-20,22-23H2,(H,38,39);1-10,13,16,20H,11-12,14-15,17-18H2,(H,31,32);1-16H,17H2,(H,30,31);3-12H,13H2,1-2H3,(H,26,27)
• InChIKey: HPOHXVRUILHNFA-UHFFFAOYSA-N
• XLogP: 26.74
• TPSA: 380.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2249.62
LogP ≤ 5	26.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(4-benzyl-1,4-diazepan-1-yl)methyl]phenyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(1-benzylpiperidin-4-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(2-methoxy-4-methylphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-phenoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[4-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzimidazol-2-yl]pyridine-4-carboxylic acid?

The IUPAC name of 2-[1-[4-[(4-benzyl-1,4-diazepan-1-yl)methyl]phenyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(1-benzylpiperidin-4-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(2-methoxy-4-methylphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-phenoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[4-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzimidazol-2-yl]pyridine-4-carboxylic acid (CID 158549715) is 2-[1-[4-[(4-benzyl-1,4-diazepan-1-yl)methyl]phenyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(1-benzylpiperidin-4-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(2-methoxy-4-methylphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-phenoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[4-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzimidazol-2-yl]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-[1-[4-[(4-benzyl-1,4-diazepan-1-yl)methyl]phenyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(1-benzylpiperidin-4-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(2-methoxy-4-methylphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-phenoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[4-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzimidazol-2-yl]pyridine-4-carboxylic acid?

The canonical SMILES for 2-[1-[4-[(4-benzyl-1,4-diazepan-1-yl)methyl]phenyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(1-benzylpiperidin-4-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(2-methoxy-4-methylphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-phenoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[4-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzimidazol-2-yl]pyridine-4-carboxylic acid is COc1cc(C)ccc1Cn1c(-c2cc(C(=O)O)ccn2)nc2ccccc21.O=C(O)c1ccnc(-c2nc3ccccc3n2-c2ccc(CN3CCCN(Cc4ccccc4)CC3)cc2)c1.O=C(O)c1ccnc(-c2nc3ccccc3n2-c2ccc(CNCc3ccc(-c4ccccc4)cc3)cc2)c1.O=C(O)c1ccnc(-c2nc3ccccc3n2CC2CCN(Cc3ccccc3)CC2)c1.O=C(O)c1ccnc(-c2nc3ccccc3n2Cc2ccc(Oc3ccccc3)cc2)c1.

What is the InChIKey of 2-[1-[4-[(4-benzyl-1,4-diazepan-1-yl)methyl]phenyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(1-benzylpiperidin-4-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(2-methoxy-4-methylphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-phenoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[4-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzimidazol-2-yl]pyridine-4-carboxylic acid?

The InChIKey is HPOHXVRUILHNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O2.C32H31N5O2.C26H26N4O2.C26H19N3O3.C22H19N3O3/c38-33(39)27-18-19-35-30(20-27)32-36-29-8-4-5-9-31(29)37(32)28-16-12-24(13-17-28)22-34-21-23-10-14-26(15-11-23)25-6-2-1-3-7-25;38-32(39)26-15-16-33-29(21-26)31-34-28-9-4-5-10-30(28)37(31)27-13-11-25(12-14-27)23-36-18-6-17-35(19-20-36)22-24-7-2-1-3-8-24;31-26(32)21-10-13-27-23(16-21)25-28-22-8-4-5-9-24(22)30(25)18-20-11-14-29(15-12-20)17-19-6-2-1-3-7-19;30-26(31)19-14-15-27-23(16-19)25-28-22-8-4-5-9-24(22)29(25)17-18-10-12-21(13-11-18)32-20-6-2-1-3-7-20;1-14-7-8-16(20(11-14)28-2)13-25-19-6-4-3-5-17(19)24-21(25)18-12-15(22(26)27)9-10-23-18/h1-20,34H,21-22H2,(H,38,39);1-5,7-16,21H,6,17-20,22-23H2,(H,38,39);1-10,13,16,20H,11-12,14-15,17-18H2,(H,31,32);1-16H,17H2,(H,30,31);3-12H,13H2,1-2H3,(H,26,27).

What are the key properties of 2-[1-[4-[(4-benzyl-1,4-diazepan-1-yl)methyl]phenyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(1-benzylpiperidin-4-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(2-methoxy-4-methylphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-phenoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[4-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzimidazol-2-yl]pyridine-4-carboxylic acid?

2-[1-[4-[(4-benzyl-1,4-diazepan-1-yl)methyl]phenyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(1-benzylpiperidin-4-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(2-methoxy-4-methylphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-phenoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[4-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzimidazol-2-yl]pyridine-4-carboxylic acid has a molecular weight of 2249.62 g/mol, XLogP of 26.74, 32 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[(4-benzyl-1,4-diazepan-1-yl)methyl]phenyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(1-benzylpiperidin-4-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(2-methoxy-4-methylphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-phenoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[4-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzimidazol-2-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 158549715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).