N-[2-[3-[3-[3-[1-(3H-benzimidazol-5-ylmethylamino)propan-2-yl]cyclohexyl]oxy-5-methylphenyl]-5-(3-methylphenoxy)cyclohexyl]propyl]pyridine-4-carboxamide

C46H57N5O3 — CID 134260624

About N-[2-[3-[3-[3-[1-(3H-benzimidazol-5-ylmethylamino)propan-2-yl]cyclohexyl]oxy-5-methylphenyl]-5-(3-methylphenoxy)cyclohexyl]propyl]pyridine-4-carboxamide

N-[2-[3-[3-[3-[1-(3H-benzimidazol-5-ylmethylamino)propan-2-yl]cyclohexyl]oxy-5-methylphenyl]-5-(3-methylphenoxy)cyclohexyl]propyl]pyridine-4-carboxamide (PubChem CID 134260624) has the molecular formula C46H57N5O3 and a molecular weight of 727.99 g/mol. Its IUPAC name is N-[2-[3-[3-[3-[1-(3H-benzimidazol-5-ylmethylamino)propan-2-yl]cyclohexyl]oxy-5-methylphenyl]-5-(3-methylphenoxy)cyclohexyl]propyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-[3-[3-[1-(3H-benzimidazol-5-ylmethylamino)propan-2-yl]cyclohexyl]oxy-5-methylphenyl]-5-(3-methylphenoxy)cyclohexyl]propyl]pyridine-4-carboxamide
• PubChem CID: 134260624
• Molecular Formula: C46H57N5O3
• Molecular Weight: 727.99 g/mol
• Exact Mass: 727.45
• IUPAC Name: N-[2-[3-[3-[3-[1-(3H-benzimidazol-5-ylmethylamino)propan-2-yl]cyclohexyl]oxy-5-methylphenyl]-5-(3-methylphenoxy)cyclohexyl]propyl]pyridine-4-carboxamide
• SMILES: Cc1cccc(OC2CC(c3cc(C)cc(OC4CCCC(C(C)CNCc5ccc6nc[nH]c6c5)C4)c3)CC(C(C)CNC(=O)c3ccncc3)C2)c1
• InChI: InChI=1S/C46H57N5O3/c1-30-7-5-9-40(18-30)53-43-23-37(33(4)27-49-46(52)35-13-15-47-16-14-35)21-39(25-43)38-17-31(2)19-42(24-38)54-41-10-6-8-36(22-41)32(3)26-48-28-34-11-12-44-45(20-34)51-29-50-44/h5,7,9,11-20,24,29,32-33,36-37,39,41,43,48H,6,8,10,21-23,25-28H2,1-4H3,(H,49,52)(H,50,51)
• InChIKey: VXIUWRAJRHPSKJ-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 101.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.99
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[3-[3-[1-(3H-benzimidazol-5-ylmethylamino)propan-2-yl]cyclohexyl]oxy-5-methylphenyl]-5-(3-methylphenoxy)cyclohexyl]propyl]pyridine-4-carboxamide?

The IUPAC name of N-[2-[3-[3-[3-[1-(3H-benzimidazol-5-ylmethylamino)propan-2-yl]cyclohexyl]oxy-5-methylphenyl]-5-(3-methylphenoxy)cyclohexyl]propyl]pyridine-4-carboxamide (CID 134260624) is N-[2-[3-[3-[3-[1-(3H-benzimidazol-5-ylmethylamino)propan-2-yl]cyclohexyl]oxy-5-methylphenyl]-5-(3-methylphenoxy)cyclohexyl]propyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[2-[3-[3-[3-[1-(3H-benzimidazol-5-ylmethylamino)propan-2-yl]cyclohexyl]oxy-5-methylphenyl]-5-(3-methylphenoxy)cyclohexyl]propyl]pyridine-4-carboxamide?

The canonical SMILES for N-[2-[3-[3-[3-[1-(3H-benzimidazol-5-ylmethylamino)propan-2-yl]cyclohexyl]oxy-5-methylphenyl]-5-(3-methylphenoxy)cyclohexyl]propyl]pyridine-4-carboxamide is Cc1cccc(OC2CC(c3cc(C)cc(OC4CCCC(C(C)CNCc5ccc6nc[nH]c6c5)C4)c3)CC(C(C)CNC(=O)c3ccncc3)C2)c1.

What is the InChIKey of N-[2-[3-[3-[3-[1-(3H-benzimidazol-5-ylmethylamino)propan-2-yl]cyclohexyl]oxy-5-methylphenyl]-5-(3-methylphenoxy)cyclohexyl]propyl]pyridine-4-carboxamide?

The InChIKey is VXIUWRAJRHPSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57N5O3/c1-30-7-5-9-40(18-30)53-43-23-37(33(4)27-49-46(52)35-13-15-47-16-14-35)21-39(25-43)38-17-31(2)19-42(24-38)54-41-10-6-8-36(22-41)32(3)26-48-28-34-11-12-44-45(20-34)51-29-50-44/h5,7,9,11-20,24,29,32-33,36-37,39,41,43,48H,6,8,10,21-23,25-28H2,1-4H3,(H,49,52)(H,50,51).

What are the key properties of N-[2-[3-[3-[3-[1-(3H-benzimidazol-5-ylmethylamino)propan-2-yl]cyclohexyl]oxy-5-methylphenyl]-5-(3-methylphenoxy)cyclohexyl]propyl]pyridine-4-carboxamide?

N-[2-[3-[3-[3-[1-(3H-benzimidazol-5-ylmethylamino)propan-2-yl]cyclohexyl]oxy-5-methylphenyl]-5-(3-methylphenoxy)cyclohexyl]propyl]pyridine-4-carboxamide has a molecular weight of 727.99 g/mol, XLogP of 9.34, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[3-[3-[1-(3H-benzimidazol-5-ylmethylamino)propan-2-yl]cyclohexyl]oxy-5-methylphenyl]-5-(3-methylphenoxy)cyclohexyl]propyl]pyridine-4-carboxamide is sourced from PubChem (CID 134260624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).