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

C41H48FN5O5 — CID 22009395

IUPAC3-[3-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]propyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1cc(CN2CCC(CCCN3CCC(N(Cc4ccco4)c4nc5ccccc5[nH]4)CC3)(Cc3ccc(F)cc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C41H48FN5O5/c1-49-36-24-30(25-37(50-2)38(36)51-3)27-46-22-18-41(39(46)48,26-29-11-13-31(42)14-12-29)17-7-19-45-20-15-32(16-21-45)47(28-33-8-6-23-52-33)40-43-34-9-4-5-10-35(34)44-40/h4-6,8-14,23-25,32H,7,15-22,26-28H2,1-3H3,(H,43,44)
InChIKeyRQSSKOZLAMXMPP-UHFFFAOYSA-N
MW709.86 g/mol
LogP7.23
Rot. Bonds15

About 3-[3-[4-[1H-benzimidazol-2-yl(furan-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(furan-2-ylmethyl)amino]piperidin-1-yl]propyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 22009395) has the molecular formula C41H48FN5O5 and a molecular weight of 709.86 g/mol. Its IUPAC name is 3-[3-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]propyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[3-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]propyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID22009395
Molecular FormulaC41H48FN5O5
Molecular Weight709.86 g/mol
Exact Mass709.36
IUPAC Name3-[3-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]propyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1cc(CN2CCC(CCCN3CCC(N(Cc4ccco4)c4nc5ccccc5[nH]4)CC3)(Cc3ccc(F)cc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C41H48FN5O5/c1-49-36-24-30(25-37(50-2)38(36)51-3)27-46-22-18-41(39(46)48,26-29-11-13-31(42)14-12-29)17-7-19-45-20-15-32(16-21-45)47(28-33-8-6-23-52-33)40-43-34-9-4-5-10-35(34)44-40/h4-6,8-14,23-25,32H,7,15-22,26-28H2,1-3H3,(H,43,44)
InChIKeyRQSSKOZLAMXMPP-UHFFFAOYSA-N
XLogP7.23
TPSA96.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.86
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[1H-benzimidazol-2-yl(furan-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(furan-2-ylmethyl)amino]piperidin-1-yl]propyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (CID 22009395) is 3-[3-[4-[1H-benzimidazol-2-yl(furan-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(furan-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(furan-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(Cc4ccco4)c4nc5ccccc5[nH]4)CC3)(Cc3ccc(F)cc3)C2=O)cc(OC)c1OC.
What is the InChIKey of 3-[3-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]propyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is RQSSKOZLAMXMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48FN5O5/c1-49-36-24-30(25-37(50-2)38(36)51-3)27-46-22-18-41(39(46)48,26-29-11-13-31(42)14-12-29)17-7-19-45-20-15-32(16-21-45)47(28-33-8-6-23-52-33)40-43-34-9-4-5-10-35(34)44-40/h4-6,8-14,23-25,32H,7,15-22,26-28H2,1-3H3,(H,43,44).
What are the key properties of 3-[3-[4-[1H-benzimidazol-2-yl(furan-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(furan-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 709.86 g/mol, XLogP of 7.23, 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(furan-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 22009395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).