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

C37H41N5O2 — CID 54427045

IUPAC1,3-dibenzyl-3-[2-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one
SMILESO=C1N(Cc2ccccc2)CCC1(CCN1CCC(Nc2nc3ccccc3n2Cc2ccoc2)CC1)Cc1ccccc1
InChIInChI=1S/C37H41N5O2/c43-35-37(25-29-9-3-1-4-10-29,19-23-41(35)26-30-11-5-2-6-12-30)18-22-40-20-15-32(16-21-40)38-36-39-33-13-7-8-14-34(33)42(36)27-31-17-24-44-28-31/h1-14,17,24,28,32H,15-16,18-23,25-27H2,(H,38,39)
InChIKeyWEVJEPBADCDUFV-UHFFFAOYSA-N
MW587.77 g/mol
LogP6.61
Rot. Bonds11

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

1,3-dibenzyl-3-[2-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one (PubChem CID 54427045) 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-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1,3-dibenzyl-3-[2-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one
PubChem CID54427045
Molecular FormulaC37H41N5O2
Molecular Weight587.77 g/mol
Exact Mass587.33
IUPAC Name1,3-dibenzyl-3-[2-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one
SMILESO=C1N(Cc2ccccc2)CCC1(CCN1CCC(Nc2nc3ccccc3n2Cc2ccoc2)CC1)Cc1ccccc1
InChIInChI=1S/C37H41N5O2/c43-35-37(25-29-9-3-1-4-10-29,19-23-41(35)26-30-11-5-2-6-12-30)18-22-40-20-15-32(16-21-40)38-36-39-33-13-7-8-14-34(33)42(36)27-31-17-24-44-28-31/h1-14,17,24,28,32H,15-16,18-23,25-27H2,(H,38,39)
InChIKeyWEVJEPBADCDUFV-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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Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-3-[2-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1,3-dibenzyl-3-[2-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one (CID 54427045) is 1,3-dibenzyl-3-[2-[4-[[1-(furan-3-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-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1,3-dibenzyl-3-[2-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one is O=C1N(Cc2ccccc2)CCC1(CCN1CCC(Nc2nc3ccccc3n2Cc2ccoc2)CC1)Cc1ccccc1.
What is the InChIKey of 1,3-dibenzyl-3-[2-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one?
The InChIKey is WEVJEPBADCDUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O2/c43-35-37(25-29-9-3-1-4-10-29,19-23-41(35)26-30-11-5-2-6-12-30)18-22-40-20-15-32(16-21-40)38-36-39-33-13-7-8-14-34(33)42(36)27-31-17-24-44-28-31/h1-14,17,24,28,32H,15-16,18-23,25-27H2,(H,38,39).
What are the key properties of 1,3-dibenzyl-3-[2-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one?
1,3-dibenzyl-3-[2-[4-[[1-(furan-3-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-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 54427045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).