tert-butyl (3R)-3-benzyl-4-[1-[1-(2-oxocycloheptyl)-5-phenylimidazol-4-yl]ethenyl]piperazine-1-carboxylate

C34H42N4O3 — CID 70313642

IUPACtert-butyl (3R)-3-benzyl-4-[1-[1-(2-oxocycloheptyl)-5-phenylimidazol-4-yl]ethenyl]piperazine-1-carboxylate
SMILESC=C(c1ncn(C2CCCCCC2=O)c1-c1ccccc1)N1CCN(C(=O)OC(C)(C)C)C[C@H]1Cc1ccccc1
InChIInChI=1S/C34H42N4O3/c1-25(31-32(27-16-10-6-11-17-27)38(24-35-31)29-18-12-7-13-19-30(29)39)37-21-20-36(33(40)41-34(2,3)4)23-28(37)22-26-14-8-5-9-15-26/h5-6,8-11,14-17,24,28-29H,1,7,12-13,18-23H2,2-4H3/t28-,29?/m1/s1
InChIKeyKTWWGJIZZKAKQB-FICMROCWSA-N
MW554.74 g/mol
LogP6.76
Rot. Bonds6

About tert-butyl (3R)-3-benzyl-4-[1-[1-(2-oxocycloheptyl)-5-phenylimidazol-4-yl]ethenyl]piperazine-1-carboxylate

tert-butyl (3R)-3-benzyl-4-[1-[1-(2-oxocycloheptyl)-5-phenylimidazol-4-yl]ethenyl]piperazine-1-carboxylate (PubChem CID 70313642) has the molecular formula C34H42N4O3 and a molecular weight of 554.74 g/mol. Its IUPAC name is tert-butyl (3R)-3-benzyl-4-[1-[1-(2-oxocycloheptyl)-5-phenylimidazol-4-yl]ethenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-benzyl-4-[1-[1-(2-oxocycloheptyl)-5-phenylimidazol-4-yl]ethenyl]piperazine-1-carboxylate
PubChem CID70313642
Molecular FormulaC34H42N4O3
Molecular Weight554.74 g/mol
Exact Mass554.33
IUPAC Nametert-butyl (3R)-3-benzyl-4-[1-[1-(2-oxocycloheptyl)-5-phenylimidazol-4-yl]ethenyl]piperazine-1-carboxylate
SMILESC=C(c1ncn(C2CCCCCC2=O)c1-c1ccccc1)N1CCN(C(=O)OC(C)(C)C)C[C@H]1Cc1ccccc1
InChIInChI=1S/C34H42N4O3/c1-25(31-32(27-16-10-6-11-17-27)38(24-35-31)29-18-12-7-13-19-30(29)39)37-21-20-36(33(40)41-34(2,3)4)23-28(37)22-26-14-8-5-9-15-26/h5-6,8-11,14-17,24,28-29H,1,7,12-13,18-23H2,2-4H3/t28-,29?/m1/s1
InChIKeyKTWWGJIZZKAKQB-FICMROCWSA-N
XLogP6.76
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.74
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-benzyl-4-[1-[(1S)-2-oxocyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68989002
tert-butyl (3R)-3-benzyl-4-[1-(2-oxo-1-thiophen-2-ylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
CID 59324539
tert-butyl (3R)-3-benzyl-4-[1-[2-hydroxy-2-(hydroxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
CID 86631857
tert-butyl (3R)-3-benzyl-4-[5-phenyl-1-[(3S)-pyrrolidin-3-yl]imidazole-4-carbonyl]piperazine-1-carboxylate
CID 59324519
tert-butyl (3R)-3-benzyl-4-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
CID 90768958
tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
CID 59324896
2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexan-1-one
CID 69174482
(2R)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexan-1-one
CID 68990940
tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-1-methoxycarbonyl-4-(methoxymethyl)piperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
CID 159413993
tert-butyl (3R)-3-benzyl-4-[1-[1-(5-methoxycarbonylfuran-2-yl)sulfonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
CID 59324777
(3R)-3-benzyl-4-[1-(2-oxo-1-phenylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68665550
tert-butyl (3R)-3-benzyl-4-[1-(2-hydroxyethyl)-4,5-diphenylpyrazole-3-carbonyl]piperazine-1-carboxylate
CID 59324794

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-benzyl-4-[1-[1-(2-oxocycloheptyl)-5-phenylimidazol-4-yl]ethenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-benzyl-4-[1-[1-(2-oxocycloheptyl)-5-phenylimidazol-4-yl]ethenyl]piperazine-1-carboxylate (CID 70313642) is tert-butyl (3R)-3-benzyl-4-[1-[1-(2-oxocycloheptyl)-5-phenylimidazol-4-yl]ethenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-benzyl-4-[1-[1-(2-oxocycloheptyl)-5-phenylimidazol-4-yl]ethenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-benzyl-4-[1-[1-(2-oxocycloheptyl)-5-phenylimidazol-4-yl]ethenyl]piperazine-1-carboxylate is C=C(c1ncn(C2CCCCCC2=O)c1-c1ccccc1)N1CCN(C(=O)OC(C)(C)C)C[C@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (3R)-3-benzyl-4-[1-[1-(2-oxocycloheptyl)-5-phenylimidazol-4-yl]ethenyl]piperazine-1-carboxylate?
The InChIKey is KTWWGJIZZKAKQB-FICMROCWSA-N. The full InChI is InChI=1S/C34H42N4O3/c1-25(31-32(27-16-10-6-11-17-27)38(24-35-31)29-18-12-7-13-19-30(29)39)37-21-20-36(33(40)41-34(2,3)4)23-28(37)22-26-14-8-5-9-15-26/h5-6,8-11,14-17,24,28-29H,1,7,12-13,18-23H2,2-4H3/t28-,29?/m1/s1.
What are the key properties of tert-butyl (3R)-3-benzyl-4-[1-[1-(2-oxocycloheptyl)-5-phenylimidazol-4-yl]ethenyl]piperazine-1-carboxylate?
tert-butyl (3R)-3-benzyl-4-[1-[1-(2-oxocycloheptyl)-5-phenylimidazol-4-yl]ethenyl]piperazine-1-carboxylate has a molecular weight of 554.74 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-benzyl-4-[1-[1-(2-oxocycloheptyl)-5-phenylimidazol-4-yl]ethenyl]piperazine-1-carboxylate is sourced from PubChem (CID 70313642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).