5-[4-[2-(4-tert-butylphenyl)-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-3-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole

C40H43N7 — CID 67088677

IUPAC5-[4-[2-(4-tert-butylphenyl)-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-3-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
SMILESCC(C)(C)c1ccc(-c2c(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)ccn2-c2ccc(-c3cnc([C@@H]4CCCN4)[nH]3)cc2)cc1
InChIInChI=1S/C40H43N7/c1-40(2,3)30-16-12-29(13-17-30)37-32(26-8-10-27(11-9-26)35-24-43-38(45-35)33-6-4-21-41-33)20-23-47(37)31-18-14-28(15-19-31)36-25-44-39(46-36)34-7-5-22-42-34/h8-20,23-25,33-34,41-42H,4-7,21-22H2,1-3H3,(H,43,45)(H,44,46)/t33-,34-/m0/s1
InChIKeyRUHHATNBTJCYSE-HEVIKAOCSA-N
MW621.83 g/mol
LogP8.74
Rot. Bonds7

About 5-[4-[2-(4-tert-butylphenyl)-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-3-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole

5-[4-[2-(4-tert-butylphenyl)-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-3-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole (PubChem CID 67088677) has the molecular formula C40H43N7 and a molecular weight of 621.83 g/mol. Its IUPAC name is 5-[4-[2-(4-tert-butylphenyl)-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-3-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole.

Molecular Properties

Compound Name5-[4-[2-(4-tert-butylphenyl)-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-3-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
PubChem CID67088677
Molecular FormulaC40H43N7
Molecular Weight621.83 g/mol
Exact Mass621.36
IUPAC Name5-[4-[2-(4-tert-butylphenyl)-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-3-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
SMILESCC(C)(C)c1ccc(-c2c(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)ccn2-c2ccc(-c3cnc([C@@H]4CCCN4)[nH]3)cc2)cc1
InChIInChI=1S/C40H43N7/c1-40(2,3)30-16-12-29(13-17-30)37-32(26-8-10-27(11-9-26)35-24-43-38(45-35)33-6-4-21-41-33)20-23-47(37)31-18-14-28(15-19-31)36-25-44-39(46-36)34-7-5-22-42-34/h8-20,23-25,33-34,41-42H,4-7,21-22H2,1-3H3,(H,43,45)(H,44,46)/t33-,34-/m0/s1
InChIKeyRUHHATNBTJCYSE-HEVIKAOCSA-N
XLogP8.74
TPSA86.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.83
LogP ≤ 58.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-tert-butylphenyl)-3,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,4-triazole
CID 67388671
5-(4-iodophenyl)-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
CID 124681351
4-[2-(2-methylidenecyclopentyl)-1H-imidazol-5-yl]-1-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyridin-2-one
CID 91420628
4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)benzonitrile
CID 43650678
5-(4-ethoxyphenyl)-2-pyrrolidin-2-yl-1H-imidazole
CID 43650691
6-methyl-3,9-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzazepine
CID 66620578
2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-5-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridine
CID 24950799
5-(4-azidophenyl)-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
CID 71580527
methyl N-[1-[2-[5-[4-[2-(4-tert-butylphenyl)-3-[4-(1H-imidazol-5-yl)phenyl]pyrrol-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 126707428
2-[5-(4-bromophenyl)-1H-imidazol-2-yl]piperidine
CID 43651125
2-[5-(4-propan-2-ylphenyl)-1H-imidazol-2-yl]piperidine
CID 43651056
2-[(2S)-pyrrolidin-2-yl]-5-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]-1H-imidazole
CID 67003843

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-tert-butylphenyl)-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-3-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole?
The IUPAC name of 5-[4-[2-(4-tert-butylphenyl)-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-3-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole (CID 67088677) is 5-[4-[2-(4-tert-butylphenyl)-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-3-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole.
What is the SMILES notation for 5-[4-[2-(4-tert-butylphenyl)-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-3-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole?
The canonical SMILES for 5-[4-[2-(4-tert-butylphenyl)-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-3-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole is CC(C)(C)c1ccc(-c2c(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)ccn2-c2ccc(-c3cnc([C@@H]4CCCN4)[nH]3)cc2)cc1.
What is the InChIKey of 5-[4-[2-(4-tert-butylphenyl)-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-3-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole?
The InChIKey is RUHHATNBTJCYSE-HEVIKAOCSA-N. The full InChI is InChI=1S/C40H43N7/c1-40(2,3)30-16-12-29(13-17-30)37-32(26-8-10-27(11-9-26)35-24-43-38(45-35)33-6-4-21-41-33)20-23-47(37)31-18-14-28(15-19-31)36-25-44-39(46-36)34-7-5-22-42-34/h8-20,23-25,33-34,41-42H,4-7,21-22H2,1-3H3,(H,43,45)(H,44,46)/t33-,34-/m0/s1.
What are the key properties of 5-[4-[2-(4-tert-butylphenyl)-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-3-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole?
5-[4-[2-(4-tert-butylphenyl)-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-3-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole has a molecular weight of 621.83 g/mol, XLogP of 8.74, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4-tert-butylphenyl)-1-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-3-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole is sourced from PubChem (CID 67088677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).