3-[3-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]propyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one

C42H49FN6O4 — CID 22009329

About 3-[3-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]propyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one

3-[3-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]propyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 22009329) has the molecular formula C42H49FN6O4 and a molecular weight of 720.89 g/mol. Its IUPAC name is 3-[3-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]propyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-[3-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]propyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
• PubChem CID: 22009329
• Molecular Formula: C42H49FN6O4
• Molecular Weight: 720.89 g/mol
• Exact Mass: 720.38
• IUPAC Name: 3-[3-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]propyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
• SMILES: COc1cc(CN2CCC(CCCN3CCC(N(Cc4ccccn4)c4nc5ccccc5[nH]4)CC3)(Cc3ccc(F)cc3)C2=O)cc(OC)c1OC
• InChI: InChI=1S/C42H49FN6O4/c1-51-37-25-31(26-38(52-2)39(37)53-3)28-48-24-19-42(40(48)50,27-30-12-14-32(43)15-13-30)18-8-21-47-22-16-34(17-23-47)49(29-33-9-6-7-20-44-33)41-45-35-10-4-5-11-36(35)46-41/h4-7,9-15,20,25-26,34H,8,16-19,21-24,27-29H2,1-3H3,(H,45,46)
• InChIKey: FUCGPBDQDTVTOI-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 96.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.89
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]propyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?

The IUPAC name of 3-[3-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]propyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (CID 22009329) is 3-[3-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]propyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one.

What is the SMILES notation for 3-[3-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]propyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?

The canonical SMILES for 3-[3-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]propyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is COc1cc(CN2CCC(CCCN3CCC(N(Cc4ccccn4)c4nc5ccccc5[nH]4)CC3)(Cc3ccc(F)cc3)C2=O)cc(OC)c1OC.

What is the InChIKey of 3-[3-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]propyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?

The InChIKey is FUCGPBDQDTVTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49FN6O4/c1-51-37-25-31(26-38(52-2)39(37)53-3)28-48-24-19-42(40(48)50,27-30-12-14-32(43)15-13-30)18-8-21-47-22-16-34(17-23-47)49(29-33-9-6-7-20-44-33)41-45-35-10-4-5-11-36(35)46-41/h4-7,9-15,20,25-26,34H,8,16-19,21-24,27-29H2,1-3H3,(H,45,46).

What are the key properties of 3-[3-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]propyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?

3-[3-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]propyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 720.89 g/mol, XLogP of 7.04, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]propyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 22009329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).