3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one

C41H49N5O5 — CID 22009291

About 3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one

3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 22009291) has the molecular formula C41H49N5O5 and a molecular weight of 691.87 g/mol. Its IUPAC name is 3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
• PubChem CID: 22009291
• Molecular Formula: C41H49N5O5
• Molecular Weight: 691.87 g/mol
• Exact Mass: 691.37
• IUPAC Name: 3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
• SMILES: COc1cc(CN2CCC(CCN3CCC(N(Cc4ccc(C)o4)c4nc5ccccc5[nH]4)CC3)(Cc3ccccc3)C2=O)cc(OC)c1OC
• InChI: InChI=1S/C41H49N5O5/c1-29-14-15-33(51-29)28-46(40-42-34-12-8-9-13-35(34)43-40)32-16-20-44(21-17-32)22-18-41(26-30-10-6-5-7-11-30)19-23-45(39(41)47)27-31-24-36(48-2)38(50-4)37(25-31)49-3/h5-15,24-25,32H,16-23,26-28H2,1-4H3,(H,42,43)
• InChIKey: QHUCQTRXCBWJMJ-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 96.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.87
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?

The IUPAC name of 3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (CID 22009291) is 3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one.

What is the SMILES notation for 3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?

The canonical SMILES for 3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is COc1cc(CN2CCC(CCN3CCC(N(Cc4ccc(C)o4)c4nc5ccccc5[nH]4)CC3)(Cc3ccccc3)C2=O)cc(OC)c1OC.

What is the InChIKey of 3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?

The InChIKey is QHUCQTRXCBWJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N5O5/c1-29-14-15-33(51-29)28-46(40-42-34-12-8-9-13-35(34)43-40)32-16-20-44(21-17-32)22-18-41(26-30-10-6-5-7-11-30)19-23-45(39(41)47)27-31-24-36(48-2)38(50-4)37(25-31)49-3/h5-15,24-25,32H,16-23,26-28H2,1-4H3,(H,42,43).

What are the key properties of 3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?

3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 691.87 g/mol, XLogP of 7.01, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 22009291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).