3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-1,3-dibenzylpyrrolidin-2-one

C37H41N5O2 — CID 22009072

IUPAC3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-1,3-dibenzylpyrrolidin-2-one
SMILESO=C1N(Cc2ccccc2)CCC1(CCN1CCC(N(Cc2ccco2)c2nc3ccccc3[nH]2)CC1)Cc1ccccc1
InChIInChI=1S/C37H41N5O2/c43-35-37(26-29-10-3-1-4-11-29,20-24-41(35)27-30-12-5-2-6-13-30)19-23-40-21-17-31(18-22-40)42(28-32-14-9-25-44-32)36-38-33-15-7-8-16-34(33)39-36/h1-16,25,31H,17-24,26-28H2,(H,38,39)
InChIKeyAMDKCSTZJAZZAF-UHFFFAOYSA-N
MW587.77 g/mol
LogP6.68
Rot. Bonds11

About 3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-1,3-dibenzylpyrrolidin-2-one

3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-1,3-dibenzylpyrrolidin-2-one (PubChem CID 22009072) has the molecular formula C37H41N5O2 and a molecular weight of 587.77 g/mol. Its IUPAC name is 3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-1,3-dibenzylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-1,3-dibenzylpyrrolidin-2-one
PubChem CID22009072
Molecular FormulaC37H41N5O2
Molecular Weight587.77 g/mol
Exact Mass587.33
IUPAC Name3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-1,3-dibenzylpyrrolidin-2-one
SMILESO=C1N(Cc2ccccc2)CCC1(CCN1CCC(N(Cc2ccco2)c2nc3ccccc3[nH]2)CC1)Cc1ccccc1
InChIInChI=1S/C37H41N5O2/c43-35-37(26-29-10-3-1-4-11-29,20-24-41(35)27-30-12-5-2-6-13-30)19-23-40-21-17-31(18-22-40)42(28-32-14-9-25-44-32)36-38-33-15-7-8-16-34(33)39-36/h1-16,25,31H,17-24,26-28H2,(H,38,39)
InChIKeyAMDKCSTZJAZZAF-UHFFFAOYSA-N
XLogP6.68
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.77
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-1,3-dibenzylpyrrolidin-2-one?
The IUPAC name of 3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-1,3-dibenzylpyrrolidin-2-one (CID 22009072) is 3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-1,3-dibenzylpyrrolidin-2-one.
What is the SMILES notation for 3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-1,3-dibenzylpyrrolidin-2-one?
The canonical SMILES for 3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-1,3-dibenzylpyrrolidin-2-one is O=C1N(Cc2ccccc2)CCC1(CCN1CCC(N(Cc2ccco2)c2nc3ccccc3[nH]2)CC1)Cc1ccccc1.
What is the InChIKey of 3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-1,3-dibenzylpyrrolidin-2-one?
The InChIKey is AMDKCSTZJAZZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O2/c43-35-37(26-29-10-3-1-4-11-29,20-24-41(35)27-30-12-5-2-6-13-30)19-23-40-21-17-31(18-22-40)42(28-32-14-9-25-44-32)36-38-33-15-7-8-16-34(33)39-36/h1-16,25,31H,17-24,26-28H2,(H,38,39).
What are the key properties of 3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-1,3-dibenzylpyrrolidin-2-one?
3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-1,3-dibenzylpyrrolidin-2-one has a molecular weight of 587.77 g/mol, XLogP of 6.68, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-1,3-dibenzylpyrrolidin-2-one is sourced from PubChem (CID 22009072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).