2-[(2S)-pyrrolidin-2-yl]-5-[4-[[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]methyl]phenyl]-1H-imidazole

C27H30N6O — CID 58209611

IUPAC2-[(2S)-pyrrolidin-2-yl]-5-[4-[[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]methyl]phenyl]-1H-imidazole
SMILESc1cc(-c2cnc([C@@H]3CCCN3)[nH]2)ccc1COc1ccc(-c2cnc([C@@H]3CCCN3)[nH]2)cc1
InChIInChI=1S/C27H30N6O/c1-3-22(28-13-1)26-30-15-24(32-26)19-7-5-18(6-8-19)17-34-21-11-9-20(10-12-21)25-16-31-27(33-25)23-4-2-14-29-23/h5-12,15-16,22-23,28-29H,1-4,13-14,17H2,(H,30,32)(H,31,33)/t22-,23-/m0/s1
InChIKeyFZGIOGLBCYSAGS-GOTSBHOMSA-N
MW454.58 g/mol
LogP4.89
Rot. Bonds7

About 2-[(2S)-pyrrolidin-2-yl]-5-[4-[[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]methyl]phenyl]-1H-imidazole

2-[(2S)-pyrrolidin-2-yl]-5-[4-[[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]methyl]phenyl]-1H-imidazole (PubChem CID 58209611) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-[(2S)-pyrrolidin-2-yl]-5-[4-[[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]methyl]phenyl]-1H-imidazole.

Molecular Properties

Compound Name2-[(2S)-pyrrolidin-2-yl]-5-[4-[[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]methyl]phenyl]-1H-imidazole
PubChem CID58209611
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name2-[(2S)-pyrrolidin-2-yl]-5-[4-[[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]methyl]phenyl]-1H-imidazole
SMILESc1cc(-c2cnc([C@@H]3CCCN3)[nH]2)ccc1COc1ccc(-c2cnc([C@@H]3CCCN3)[nH]2)cc1
InChIInChI=1S/C27H30N6O/c1-3-22(28-13-1)26-30-15-24(32-26)19-7-5-18(6-8-19)17-34-21-11-9-20(10-12-21)25-16-31-27(33-25)23-4-2-14-29-23/h5-12,15-16,22-23,28-29H,1-4,13-14,17H2,(H,30,32)(H,31,33)/t22-,23-/m0/s1
InChIKeyFZGIOGLBCYSAGS-GOTSBHOMSA-N
XLogP4.89
TPSA90.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-Methoxyphenyl)-2-phenyl-1H-imidazole
CID 12024852
(R)-2-amino-2-(4-(4-(4-phenylbutoxy)phenyl)-1H-imidazol-2-yl)propyl dihydrogen phosphate
CID 44565738
(R)-2-amino-2-(4-(4-(5-phenylpentyloxy)phenyl)-1H-imidazol-2-yl)propyl dihydrogen phosphate
CID 44565739
methyl N-[(1S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,6-dihydrobenzo[b][1]benzoxepin-8-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 56961998
methyl N-[(1S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 57339487
[(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]ethyl] dihydrogen phosphate
CID 58724992
methyl N-[(1S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,6-dihydrobenzo[b][1]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 68052235
methyl N-[(2S)-1-[(2S)-2-[5-[16-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71680196
methyl N-[(2S)-1-[(2S)-2-[5-[15-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71696524
methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118183947
5-(4-Butoxy-phenyl)-1H-imidazole
CID 11275964
Kallikrein 5-IN-2
CID 138115400

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-pyrrolidin-2-yl]-5-[4-[[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]methyl]phenyl]-1H-imidazole?
The IUPAC name of 2-[(2S)-pyrrolidin-2-yl]-5-[4-[[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]methyl]phenyl]-1H-imidazole (CID 58209611) is 2-[(2S)-pyrrolidin-2-yl]-5-[4-[[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]methyl]phenyl]-1H-imidazole.
What is the SMILES notation for 2-[(2S)-pyrrolidin-2-yl]-5-[4-[[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]methyl]phenyl]-1H-imidazole?
The canonical SMILES for 2-[(2S)-pyrrolidin-2-yl]-5-[4-[[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]methyl]phenyl]-1H-imidazole is c1cc(-c2cnc([C@@H]3CCCN3)[nH]2)ccc1COc1ccc(-c2cnc([C@@H]3CCCN3)[nH]2)cc1.
What is the InChIKey of 2-[(2S)-pyrrolidin-2-yl]-5-[4-[[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]methyl]phenyl]-1H-imidazole?
The InChIKey is FZGIOGLBCYSAGS-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H30N6O/c1-3-22(28-13-1)26-30-15-24(32-26)19-7-5-18(6-8-19)17-34-21-11-9-20(10-12-21)25-16-31-27(33-25)23-4-2-14-29-23/h5-12,15-16,22-23,28-29H,1-4,13-14,17H2,(H,30,32)(H,31,33)/t22-,23-/m0/s1.
What are the key properties of 2-[(2S)-pyrrolidin-2-yl]-5-[4-[[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]methyl]phenyl]-1H-imidazole?
2-[(2S)-pyrrolidin-2-yl]-5-[4-[[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]methyl]phenyl]-1H-imidazole has a molecular weight of 454.58 g/mol, XLogP of 4.89, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-pyrrolidin-2-yl]-5-[4-[[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]methyl]phenyl]-1H-imidazole is sourced from PubChem (CID 58209611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).