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

C42H50FN5O5 — CID 22009392

IUPAC3-[3-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]propyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1cc(CN2CCC(CCCN3CCC(N(Cc4ccc(C)o4)c4nc5ccccc5[nH]4)CC3)(Cc3ccc(F)cc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C42H50FN5O5/c1-29-10-15-34(53-29)28-48(41-44-35-8-5-6-9-36(35)45-41)33-16-21-46(22-17-33)20-7-18-42(26-30-11-13-32(43)14-12-30)19-23-47(40(42)49)27-31-24-37(50-2)39(52-4)38(25-31)51-3/h5-6,8-15,24-25,33H,7,16-23,26-28H2,1-4H3,(H,44,45)
InChIKeyBZQNXSVGBDIOMH-UHFFFAOYSA-N
MW723.89 g/mol
LogP7.54
Rot. Bonds15

About 3-[3-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]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-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]propyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 22009392) has the molecular formula C42H50FN5O5 and a molecular weight of 723.89 g/mol. Its IUPAC name is 3-[3-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]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-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]propyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID22009392
Molecular FormulaC42H50FN5O5
Molecular Weight723.89 g/mol
Exact Mass723.38
IUPAC Name3-[3-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]propyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1cc(CN2CCC(CCCN3CCC(N(Cc4ccc(C)o4)c4nc5ccccc5[nH]4)CC3)(Cc3ccc(F)cc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C42H50FN5O5/c1-29-10-15-34(53-29)28-48(41-44-35-8-5-6-9-36(35)45-41)33-16-21-46(22-17-33)20-7-18-42(26-30-11-13-32(43)14-12-30)19-23-47(40(42)49)27-31-24-37(50-2)39(52-4)38(25-31)51-3/h5-6,8-15,24-25,33H,7,16-23,26-28H2,1-4H3,(H,44,45)
InChIKeyBZQNXSVGBDIOMH-UHFFFAOYSA-N
XLogP7.54
TPSA96.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.89
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3,4,5-Trimethoxy-benzoyl)-3-[2-[4-[1-(4-fluoro-benzyl)-1H-benzoimidazole-2-carbonyl]-piperidin-1-yl]-ethyl]-3-(3,4-dimethoxy-phenyl)-pyrrolidine
CID 9918576
1-(1H-1,3-Benzodiazol-2-YL)-N-[(3,4,5-triethoxyphenyl)methyl]piperidine-4-carboxamide
CID 16030931
[1-[2-[3-(3,4-Dimethoxyphenyl)-1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone
CID 9832306
1-(3,4,5-trimethoxy-benzoyl)-3-[2-[4-[1H-benzoimidazole-2-carbonyl]-piperidin-1-yl]-ethyl]-3-phenyl-pyrrolidine
CID 10121390
[3-(2-{4-[1-(2-Ethoxy-ethyl)-1H-benzoimidazole-2-carbonyl]-piperidin-1-yl}-ethyl)-3-phenyl-pyrrolidin-1-yl]-(3,4,5-trimethoxy-phenyl)-methanone
CID 10122529
[1-[2-[3-(1,3-Benzodioxol-5-yl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone
CID 10123138
(3-{2-[4-(1-Furan-2-ylmethyl-1H-benzoimidazole-2-carbonyl)-piperidin-1-yl]-ethyl}-3-phenyl-pyrrolidin-1-yl)-(3,4,5-trimethoxy-phenyl)-methanone
CID 10168749
[1-[(4-Fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone
CID 10212223
[3-(2,4-Difluoro-phenyl)-3-(2-{4-[1-(4-fluoro-benzyl)-1H-benzoimidazole-2-carbonyl]-piperidin-1-yl}-ethyl)-pyrrolidin-1-yl]-(3,4,5-trimethoxy-phenyl)-methanone
CID 10283825
1-(3,4,5-Trimethoxy-benzoyl)-3-[2-[4-[1H-benzoimidazole-2-carbonyl]-piperidin-1-yl]-ethyl]-3-(3,4-dimethoxy-phenyl)-pyrrolidine
CID 10305069
[3-(2-{4-[1-(4-Fluoro-benzyl)-1H-benzoimidazole-2-carbonyl]-piperidin-1-yl}-ethyl)-3-(4-trifluoromethyl-phenyl)-pyrrolidin-1-yl]-(3,4,5-trimethoxy-phenyl)-methanone
CID 15542673
{3-[2-(4-{1-[2-(Furan-2-ylmethoxy)-ethyl]-1H-benzoimidazole-2-carbonyl}-piperidin-1-yl)-ethyl]-3-phenyl-pyrrolidin-1-yl}-(3,4,5-trimethoxy-phenyl)-methanone
CID 15542869

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]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-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]propyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (CID 22009392) is 3-[3-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]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-[(5-methylfuran-2-yl)methyl]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-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]propyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is COc1cc(CN2CCC(CCCN3CCC(N(Cc4ccc(C)o4)c4nc5ccccc5[nH]4)CC3)(Cc3ccc(F)cc3)C2=O)cc(OC)c1OC.
What is the InChIKey of 3-[3-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]propyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is BZQNXSVGBDIOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50FN5O5/c1-29-10-15-34(53-29)28-48(41-44-35-8-5-6-9-36(35)45-41)33-16-21-46(22-17-33)20-7-18-42(26-30-11-13-32(43)14-12-30)19-23-47(40(42)49)27-31-24-37(50-2)39(52-4)38(25-31)51-3/h5-6,8-15,24-25,33H,7,16-23,26-28H2,1-4H3,(H,44,45).
What are the key properties of 3-[3-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]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-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]propyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 723.89 g/mol, XLogP of 7.54, 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-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]propyl]-3-[(4-fluorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 22009392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).