tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate

C41H49N5O7 — CID 59324896

IUPACtert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
SMILESCOCC1(O)CCN(C(=O)OCc2ccccc2)CC1n1cnc(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C41H49N5O7/c1-40(2,3)53-39(49)44-22-23-45(33(25-44)24-30-14-8-5-9-15-30)37(47)35-36(32-18-12-7-13-19-32)46(29-42-35)34-26-43(21-20-41(34,50)28-51-4)38(48)52-27-31-16-10-6-11-17-31/h5-19,29,33-34,50H,20-28H2,1-4H3/t33-,34?,41?/m1/s1
InChIKeyXADNLWSNVYRTMM-DCGOOLCUSA-N
MW723.87 g/mol
LogP5.82
Rot. Bonds9

About tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-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 (PubChem CID 59324896) has the molecular formula C41H49N5O7 and a molecular weight of 723.87 g/mol. Its IUPAC name is tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
PubChem CID59324896
Molecular FormulaC41H49N5O7
Molecular Weight723.87 g/mol
Exact Mass723.36
IUPAC Nametert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
SMILESCOCC1(O)CCN(C(=O)OCc2ccccc2)CC1n1cnc(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C41H49N5O7/c1-40(2,3)53-39(49)44-22-23-45(33(25-44)24-30-14-8-5-9-15-30)37(47)35-36(32-18-12-7-13-19-32)46(29-42-35)34-26-43(21-20-41(34,50)28-51-4)38(48)52-27-31-16-10-6-11-17-31/h5-19,29,33-34,50H,20-28H2,1-4H3/t33-,34?,41?/m1/s1
InChIKeyXADNLWSNVYRTMM-DCGOOLCUSA-N
XLogP5.82
TPSA126.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.87
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[2-hydroxy-2-(hydroxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
CID 86631857
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-[5-phenyl-1-[(3S)-pyrrolidin-3-yl]imidazole-4-carbonyl]piperazine-1-carboxylate
CID 59324519
(3R)-3-benzyl-4-[1-[2-hydroxy-2-(3-methoxypropoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68990430
(3R)-3-benzyl-4-[1-[2-hydroxy-2-[(3-hydroxy-3-methylbutoxy)methyl]cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68990762
tert-butyl (3R)-3-benzyl-4-[1-(2-oxo-1-thiophen-2-ylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
CID 59324539
(3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-(pyrrolidine-1-carbonyloxy)ethyl]piperazine-1-carboxylic acid
CID 68985708
benzyl (3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]piperazine-1-carboxylate
CID 86631840
tert-butyl (3R)-3-benzyl-4-[1-[1-(2-oxocycloheptyl)-5-phenylimidazol-4-yl]ethenyl]piperazine-1-carboxylate
CID 70313642
(3R)-3-benzyl-4-[1-[2-hydroxy-2-(3-hydroxypropoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68986958
(3R)-3-benzyl-4-[1-[2-hydroxy-2-(2-methylsulfanylethoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68985407

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate (CID 59324896) is tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate is COCC1(O)CCN(C(=O)OCc2ccccc2)CC1n1cnc(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2Cc2ccccc2)c1-c1ccccc1.
What is the InChIKey of tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is XADNLWSNVYRTMM-DCGOOLCUSA-N. The full InChI is InChI=1S/C41H49N5O7/c1-40(2,3)53-39(49)44-22-23-45(33(25-44)24-30-14-8-5-9-15-30)37(47)35-36(32-18-12-7-13-19-32)46(29-42-35)34-26-43(21-20-41(34,50)28-51-4)38(48)52-27-31-16-10-6-11-17-31/h5-19,29,33-34,50H,20-28H2,1-4H3/t33-,34?,41?/m1/s1.
What are the key properties of tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-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 has a molecular weight of 723.87 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 59324896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).