[(2S)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;[(2R)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone

C74H88N8O8 — CID 158154506

IUPAC[(2S)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;[(2R)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone
SMILESCOC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCN(Cc3ccccc3)C[C@@H]2Cc2ccccc2OC)c1-c1ccccc1.COC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccccc2OC)c1-c1ccccc1
InChIInChI=1S/2C37H44N4O4/c2*1-44-26-37(43)20-12-11-19-33(37)41-27-38-34(35(41)29-15-7-4-8-16-29)36(42)40-22-21-39(24-28-13-5-3-6-14-28)25-31(40)23-30-17-9-10-18-32(30)45-2/h2*3-10,13-18,27,31,33,43H,11-12,19-26H2,1-2H3/t31-,33+,37+;31-,33-,37-/m01/s1
InChIKeyFVMZZTPCWDMTCD-RNWDQWJSSA-N
MW1217.57 g/mol
LogP11.24
Rot. Bonds20

About [(2S)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;[(2R)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone

[(2S)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;[(2R)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone (PubChem CID 158154506) has the molecular formula C74H88N8O8 and a molecular weight of 1217.57 g/mol. Its IUPAC name is [(2S)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;[(2R)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;[(2R)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone
PubChem CID158154506
Molecular FormulaC74H88N8O8
Molecular Weight1217.57 g/mol
Exact Mass1216.67
IUPAC Name[(2S)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;[(2R)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone
SMILESCOC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCN(Cc3ccccc3)C[C@@H]2Cc2ccccc2OC)c1-c1ccccc1.COC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccccc2OC)c1-c1ccccc1
InChIInChI=1S/2C37H44N4O4/c2*1-44-26-37(43)20-12-11-19-33(37)41-27-38-34(35(41)29-15-7-4-8-16-29)36(42)40-22-21-39(24-28-13-5-3-6-14-28)25-31(40)23-30-17-9-10-18-32(30)45-2/h2*3-10,13-18,27,31,33,43H,11-12,19-26H2,1-2H3/t31-,33+,37+;31-,33-,37-/m01/s1
InChIKeyFVMZZTPCWDMTCD-RNWDQWJSSA-N
XLogP11.24
TPSA160.12 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001217.57
LogP ≤ 511.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze [(2S)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;[(2R)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone with MolForge

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Related Compounds

[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-(2-methoxyanilino)ethyl]piperazin-1-yl]methanone
CID 68988628
[(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone
CID 68984975
tert-butyl (3R)-3-benzyl-4-[1-[2-hydroxy-2-(hydroxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
CID 86631857
(3R)-3-benzyl-4-[1-[2-hydroxy-2-(3-hydroxypropoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68986958
[(2R)-2-(2,2-dimethylpropyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride
CID 68988968
4-[[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzonitrile;hydrochloride
CID 68988072
tert-butyl (3R)-3-benzyl-4-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
CID 90768958
(3R)-4-[1-[2-(3-aminopropyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid
CID 68986924
[(2S)-2-(benzimidazol-1-ylmethyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone
CID 68987433
N-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethyl]-N-phenylcyclopropanecarboxamide
CID 68987286
(3R)-3-benzyl-4-[1-[2-(ethylsulfanylmethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68989874
[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-(2-pyridin-2-yloxyethyl)piperazin-1-yl]methanone
CID 68989612

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;[(2R)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone?
The IUPAC name of [(2S)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;[(2R)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone (CID 158154506) is [(2S)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;[(2R)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone.
What is the SMILES notation for [(2S)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;[(2R)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone?
The canonical SMILES for [(2S)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;[(2R)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone is COC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCN(Cc3ccccc3)C[C@@H]2Cc2ccccc2OC)c1-c1ccccc1.COC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccccc2OC)c1-c1ccccc1.
What is the InChIKey of [(2S)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;[(2R)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone?
The InChIKey is FVMZZTPCWDMTCD-RNWDQWJSSA-N. The full InChI is InChI=1S/2C37H44N4O4/c2*1-44-26-37(43)20-12-11-19-33(37)41-27-38-34(35(41)29-15-7-4-8-16-29)36(42)40-22-21-39(24-28-13-5-3-6-14-28)25-31(40)23-30-17-9-10-18-32(30)45-2/h2*3-10,13-18,27,31,33,43H,11-12,19-26H2,1-2H3/t31-,33+,37+;31-,33-,37-/m01/s1.
What are the key properties of [(2S)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;[(2R)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone?
[(2S)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;[(2R)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone has a molecular weight of 1217.57 g/mol, XLogP of 11.24, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;[(2R)-4-benzyl-2-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone is sourced from PubChem (CID 158154506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).