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

C37H41N5O2 — CID 54249979

IUPAC1,3-dibenzyl-3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one
SMILESO=C1N(Cc2ccccc2)CCC1(CCN1CCC(Nc2nc3ccccc3n2Cc2ccco2)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)38-36-39-33-15-7-8-16-34(33)42(36)28-32-14-9-25-44-32/h1-16,25,31H,17-24,26-28H2,(H,38,39)
InChIKeyQWBKXJQYKOZYHI-UHFFFAOYSA-N
MW587.77 g/mol
LogP6.61
Rot. Bonds11

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

1,3-dibenzyl-3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one (PubChem CID 54249979) has the molecular formula C37H41N5O2 and a molecular weight of 587.77 g/mol. Its IUPAC name is 1,3-dibenzyl-3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1,3-dibenzyl-3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one
PubChem CID54249979
Molecular FormulaC37H41N5O2
Molecular Weight587.77 g/mol
Exact Mass587.33
IUPAC Name1,3-dibenzyl-3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one
SMILESO=C1N(Cc2ccccc2)CCC1(CCN1CCC(Nc2nc3ccccc3n2Cc2ccco2)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)38-36-39-33-15-7-8-16-34(33)42(36)28-32-14-9-25-44-32/h1-16,25,31H,17-24,26-28H2,(H,38,39)
InChIKeyQWBKXJQYKOZYHI-UHFFFAOYSA-N
XLogP6.61
TPSA66.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.77
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-dibenzyl-3-[2-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one
CID 54427045
3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
CID 54557656
3-[2-[4-[1H-benzimidazol-2-yl(furan-2-ylmethyl)amino]piperidin-1-yl]ethyl]-1,3-dibenzylpyrrolidin-2-one
CID 22009072
1-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-sulfanylurea
CID 88707524
1,3-dibenzyl-3-[2-[4-[1-(pyridin-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-2-one
CID 18333576
[3-(3,4-difluorophenyl)-3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 54084878
1-benzyl-N-[1-(2-thiophen-2-ylethyl)piperidin-4-yl]benzimidazol-2-amine;dihydrochloride
CID 23345124
1-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine;hydrochloride
CID 45260440
3-[(4-fluorophenyl)methyl]-3-[2-[4-[[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]propyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
CID 142635207
bis(2-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]azepan-1-yl]ethanol);oxalic acid
CID 67895703
5-[[2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]furan-3-carboxylic acid
CID 67885256
4-[4-[(1-benzylbenzimidazol-2-yl)amino]piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 12891552

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1,3-dibenzyl-3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one (CID 54249979) is 1,3-dibenzyl-3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1,3-dibenzyl-3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1,3-dibenzyl-3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one is O=C1N(Cc2ccccc2)CCC1(CCN1CCC(Nc2nc3ccccc3n2Cc2ccco2)CC1)Cc1ccccc1.
What is the InChIKey of 1,3-dibenzyl-3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one?
The InChIKey is QWBKXJQYKOZYHI-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)38-36-39-33-15-7-8-16-34(33)42(36)28-32-14-9-25-44-32/h1-16,25,31H,17-24,26-28H2,(H,38,39).
What are the key properties of 1,3-dibenzyl-3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one?
1,3-dibenzyl-3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one has a molecular weight of 587.77 g/mol, XLogP of 6.61, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-3-[2-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 54249979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).