tert-butyl 4-[2-oxo-4-phenyl-3-[(1R,2R)-2-phenylmethoxycyclohexyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate

C32H40N4O5 — CID 59292285

IUPACtert-butyl 4-[2-oxo-4-phenyl-3-[(1R,2R)-2-phenylmethoxycyclohexyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]c(=O)n([C@@H]3CCCC[C@H]3OCc3ccccc3)c2-c2ccccc2)CC1
InChIInChI=1S/C32H40N4O5/c1-32(2,3)41-31(39)35-20-18-34(19-21-35)29(37)27-28(24-14-8-5-9-15-24)36(30(38)33-27)25-16-10-11-17-26(25)40-22-23-12-6-4-7-13-23/h4-9,12-15,25-26H,10-11,16-22H2,1-3H3,(H,33,38)/t25-,26-/m1/s1
InChIKeyPSSNODBIUGSEAA-CLJLJLNGSA-N
MW560.70 g/mol
LogP5.24
Rot. Bonds6

About tert-butyl 4-[2-oxo-4-phenyl-3-[(1R,2R)-2-phenylmethoxycyclohexyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[2-oxo-4-phenyl-3-[(1R,2R)-2-phenylmethoxycyclohexyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate (PubChem CID 59292285) has the molecular formula C32H40N4O5 and a molecular weight of 560.70 g/mol. Its IUPAC name is tert-butyl 4-[2-oxo-4-phenyl-3-[(1R,2R)-2-phenylmethoxycyclohexyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-oxo-4-phenyl-3-[(1R,2R)-2-phenylmethoxycyclohexyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate
PubChem CID59292285
Molecular FormulaC32H40N4O5
Molecular Weight560.70 g/mol
Exact Mass560.30
IUPAC Nametert-butyl 4-[2-oxo-4-phenyl-3-[(1R,2R)-2-phenylmethoxycyclohexyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]c(=O)n([C@@H]3CCCC[C@H]3OCc3ccccc3)c2-c2ccccc2)CC1
InChIInChI=1S/C32H40N4O5/c1-32(2,3)41-31(39)35-20-18-34(19-21-35)29(37)27-28(24-14-8-5-9-15-24)36(30(38)33-27)25-16-10-11-17-26(25)40-22-23-12-6-4-7-13-23/h4-9,12-15,25-26H,10-11,16-22H2,1-3H3,(H,33,38)/t25-,26-/m1/s1
InChIKeyPSSNODBIUGSEAA-CLJLJLNGSA-N
XLogP5.24
TPSA96.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-oxo-4-phenyl-3-[(1R,2R)-2-phenylmethoxycyclohexyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[3-benzyl-2-oxo-5-phenyl-1-[(1R,2R)-2-phenylmethoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylate
CID 59292361
tert-butyl 4-[2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carboxylic acid
CID 158763138
tert-butyl 4-[3-(1-acetylpiperidin-3-yl)-2-oxo-4-phenyl-1H-imidazole-5-carbonyl]piperazine-1-carboxylate
CID 59292588
4-[2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carbonyl]piperazine-1-carboxylic acid
CID 66829880
tert-butyl (3S,4R)-4-amino-3-phenylmethoxypiperidine-1-carboxylate
CID 91478771
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 3-(5-ethoxycarbonyl-2-oxo-4-phenyl-1H-imidazol-3-yl)piperidine-1-carboxylate
CID 59292287
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 54491210
tert-butyl 3-(hydroxymethyl)-4-(2-oxo-3,4-diphenyl-1H-imidazole-5-carbonyl)piperazine-1-carboxylate
CID 25000217

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-oxo-4-phenyl-3-[(1R,2R)-2-phenylmethoxycyclohexyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-oxo-4-phenyl-3-[(1R,2R)-2-phenylmethoxycyclohexyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate (CID 59292285) is tert-butyl 4-[2-oxo-4-phenyl-3-[(1R,2R)-2-phenylmethoxycyclohexyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-oxo-4-phenyl-3-[(1R,2R)-2-phenylmethoxycyclohexyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-oxo-4-phenyl-3-[(1R,2R)-2-phenylmethoxycyclohexyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]c(=O)n([C@@H]3CCCC[C@H]3OCc3ccccc3)c2-c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[2-oxo-4-phenyl-3-[(1R,2R)-2-phenylmethoxycyclohexyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate?
The InChIKey is PSSNODBIUGSEAA-CLJLJLNGSA-N. The full InChI is InChI=1S/C32H40N4O5/c1-32(2,3)41-31(39)35-20-18-34(19-21-35)29(37)27-28(24-14-8-5-9-15-24)36(30(38)33-27)25-16-10-11-17-26(25)40-22-23-12-6-4-7-13-23/h4-9,12-15,25-26H,10-11,16-22H2,1-3H3,(H,33,38)/t25-,26-/m1/s1.
What are the key properties of tert-butyl 4-[2-oxo-4-phenyl-3-[(1R,2R)-2-phenylmethoxycyclohexyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[2-oxo-4-phenyl-3-[(1R,2R)-2-phenylmethoxycyclohexyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 560.70 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-oxo-4-phenyl-3-[(1R,2R)-2-phenylmethoxycyclohexyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 59292285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).