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

C42H50N6O5 — CID 22009340

IUPAC3-[2-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(CC2(CCN3CCC(N(Cc4ccccn4)c4nc5ccccc5[nH]4)CC3)CCN(Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1
InChIInChI=1S/C42H50N6O5/c1-50-34-14-12-30(13-15-34)27-42(19-24-47(40(42)49)28-31-25-37(51-2)39(53-4)38(26-31)52-3)18-23-46-21-16-33(17-22-46)48(29-32-9-7-8-20-43-32)41-44-35-10-5-6-11-36(35)45-41/h5-15,20,25-26,33H,16-19,21-24,27-29H2,1-4H3,(H,44,45)
InChIKeyKFNORFJIVWELPP-UHFFFAOYSA-N
MW718.90 g/mol
LogP6.51
Rot. Bonds15

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

3-[2-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 22009340) has the molecular formula C42H50N6O5 and a molecular weight of 718.90 g/mol. Its IUPAC name is 3-[2-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[2-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID22009340
Molecular FormulaC42H50N6O5
Molecular Weight718.90 g/mol
Exact Mass718.38
IUPAC Name3-[2-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(CC2(CCN3CCC(N(Cc4ccccn4)c4nc5ccccc5[nH]4)CC3)CCN(Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1
InChIInChI=1S/C42H50N6O5/c1-50-34-14-12-30(13-15-34)27-42(19-24-47(40(42)49)28-31-25-37(51-2)39(53-4)38(26-31)52-3)18-23-46-21-16-33(17-22-46)48(29-32-9-7-8-20-43-32)41-44-35-10-5-6-11-36(35)45-41/h5-15,20,25-26,33H,16-19,21-24,27-29H2,1-4H3,(H,44,45)
InChIKeyKFNORFJIVWELPP-UHFFFAOYSA-N
XLogP6.51
TPSA105.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.90
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 3-[2-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (CID 22009340) is 3-[2-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[2-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3-[2-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is COc1ccc(CC2(CCN3CCC(N(Cc4ccccn4)c4nc5ccccc5[nH]4)CC3)CCN(Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1.
What is the InChIKey of 3-[2-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is KFNORFJIVWELPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N6O5/c1-50-34-14-12-30(13-15-34)27-42(19-24-47(40(42)49)28-31-25-37(51-2)39(53-4)38(26-31)52-3)18-23-46-21-16-33(17-22-46)48(29-32-9-7-8-20-43-32)41-44-35-10-5-6-11-36(35)45-41/h5-15,20,25-26,33H,16-19,21-24,27-29H2,1-4H3,(H,44,45).
What are the key properties of 3-[2-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
3-[2-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 718.90 g/mol, XLogP of 6.51, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[1H-benzimidazol-2-yl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 22009340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).