(3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-ol

C27H30N6O — CID 59669031

IUPAC(3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-ol
SMILESC[C@H]1CN[C@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6C[C@@H](O)CN6)[nH]5)cc4)cc3)[nH]2)C1
InChIInChI=1S/C27H30N6O/c1-16-10-22(28-12-16)26-30-14-24(32-26)19-6-2-17(3-7-19)18-4-8-20(9-5-18)25-15-31-27(33-25)23-11-21(34)13-29-23/h2-9,14-16,21-23,28-29,34H,10-13H2,1H3,(H,30,32)(H,31,33)/t16-,21-,22+,23+/m1/s1
InChIKeyMSFLXYYYKJMDFB-PMQPGWGVSA-N
MW454.58 g/mol
LogP4.20
Rot. Bonds5

About (3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-ol

(3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-ol (PubChem CID 59669031) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is (3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-ol
PubChem CID59669031
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name(3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-ol
SMILESC[C@H]1CN[C@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6C[C@@H](O)CN6)[nH]5)cc4)cc3)[nH]2)C1
InChIInChI=1S/C27H30N6O/c1-16-10-22(28-12-16)26-30-14-24(32-26)19-6-2-17(3-7-19)18-4-8-20(9-5-18)25-15-31-27(33-25)23-11-21(34)13-29-23/h2-9,14-16,21-23,28-29,34H,10-13H2,1H3,(H,30,32)(H,31,33)/t16-,21-,22+,23+/m1/s1
InChIKeyMSFLXYYYKJMDFB-PMQPGWGVSA-N
XLogP4.20
TPSA101.65 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-ol with MolForge

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Related Compounds

2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-methylpiperidine
CID 131735785
tert-butyl 4-methyl-2-[5-[4-[6-[2-(4-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 77483536
2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazole
CID 90054183
2-[2-[(2S,4R)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-[2-[(2S,4R)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxaline
CID 131967498
methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[5-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 89451548
5-(4-bromophenyl)-2-[4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazole
CID 123588571
5-(4-ethylphenyl)-2-(4-methoxypyrrolidin-2-yl)-1H-imidazole
CID 61214388
CID 144634275
CID 144634275
3-[5-[4-[4-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane
CID 24899595
(4R)-4-[5-[4-[4-[2-[(4R)-1,3-thiazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine
CID 59166538
2-[(1S,3S)-3-methylcyclopentyl]-5-[6-[4-[2-[(2S,4R)-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazole
CID 58498693
2-[(5S)-4,5-dimethylpyrrolidin-2-yl]-5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole
CID 90151746

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-ol (CID 59669031) is (3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-ol is C[C@H]1CN[C@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6C[C@@H](O)CN6)[nH]5)cc4)cc3)[nH]2)C1.
What is the InChIKey of (3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-ol?
The InChIKey is MSFLXYYYKJMDFB-PMQPGWGVSA-N. The full InChI is InChI=1S/C27H30N6O/c1-16-10-22(28-12-16)26-30-14-24(32-26)19-6-2-17(3-7-19)18-4-8-20(9-5-18)25-15-31-27(33-25)23-11-21(34)13-29-23/h2-9,14-16,21-23,28-29,34H,10-13H2,1H3,(H,30,32)(H,31,33)/t16-,21-,22+,23+/m1/s1.
What are the key properties of (3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-ol?
(3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-ol has a molecular weight of 454.58 g/mol, XLogP of 4.20, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 59669031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).