4-[2-[[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]amino]ethyl]-2-tert-butylpiperazine-1-carboxylic acid

C35H47N7O4 — CID 130385085

IUPAC4-[2-[[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]amino]ethyl]-2-tert-butylpiperazine-1-carboxylic acid
SMILESCN(C(=O)n1cnc(-c2cccc(C(=O)NCCN3CCN(C(=O)O)C(C(C)(C)C)C3)c2)c1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C35H47N7O4/c1-35(2,3)31-24-40(19-20-42(31)34(45)46)18-15-36-32(43)28-12-8-11-27(21-28)30-23-41(25-37-30)33(44)38(4)29-13-16-39(17-14-29)22-26-9-6-5-7-10-26/h5-12,21,23,25,29,31H,13-20,22,24H2,1-4H3,(H,36,43)(H,45,46)
InChIKeyVJXXIVBVOKINRZ-UHFFFAOYSA-N
MW629.81 g/mol
LogP4.55
Rot. Bonds8

About 4-[2-[[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]amino]ethyl]-2-tert-butylpiperazine-1-carboxylic acid

4-[2-[[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]amino]ethyl]-2-tert-butylpiperazine-1-carboxylic acid (PubChem CID 130385085) has the molecular formula C35H47N7O4 and a molecular weight of 629.81 g/mol. Its IUPAC name is 4-[2-[[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]amino]ethyl]-2-tert-butylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]amino]ethyl]-2-tert-butylpiperazine-1-carboxylic acid
PubChem CID130385085
Molecular FormulaC35H47N7O4
Molecular Weight629.81 g/mol
Exact Mass629.37
IUPAC Name4-[2-[[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]amino]ethyl]-2-tert-butylpiperazine-1-carboxylic acid
SMILESCN(C(=O)n1cnc(-c2cccc(C(=O)NCCN3CCN(C(=O)O)C(C(C)(C)C)C3)c2)c1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C35H47N7O4/c1-35(2,3)31-24-40(19-20-42(31)34(45)46)18-15-36-32(43)28-12-8-11-27(21-28)30-23-41(25-37-30)33(44)38(4)29-13-16-39(17-14-29)22-26-9-6-5-7-10-26/h5-12,21,23,25,29,31H,13-20,22,24H2,1-4H3,(H,36,43)(H,45,46)
InChIKeyVJXXIVBVOKINRZ-UHFFFAOYSA-N
XLogP4.55
TPSA114.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.81
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]amino]ethyl]-2-tert-butylpiperazine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]-2-tert-butylpiperazine-1-carboxylic acid
CID 130385080
N-(1-benzylpiperidin-4-yl)-4-[3-(hydroxycarbamoyl)phenyl]-N-methylimidazole-1-carboxamide
CID 87105205
N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-hydroxyphenyl)-N-methylimidazole-1-carboxamide;hydrobromide
CID 159011987
N-(1-benzylpiperidin-4-yl)-N-methyl-4-(4-sulfamoylphenyl)imidazole-1-carboxamide
CID 66683001
2-tert-butyl-4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylic acid
CID 130385084
N-cyclohexyl-N-methyl-4-[3-(phenylmethoxycarbamoyl)phenyl]imidazole-1-carboxamide
CID 87121267
1-benzyl-4-ethylpiperidine;tert-butyl 4-[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]piperazine-1-carboxylate;tert-butyl 4-[3-(1-phenoxycarbonylimidazol-4-yl)benzoyl]piperazine-1-carboxylate
CID 158992619
1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-4-(4-chlorophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-chlorophenyl)imidazole-1-carboxylate
CID 158648644
3-(aminomethyl)-6-[3-[2-(4-benzylpiperazin-1-yl)ethylcarbamoyl]phenyl]pyrazine-2-carboxamide
CID 91147539
bis(4-[3-(carbamoylamino)phenyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-methylimidazole-1-carboxamide);dihydrochloride
CID 157156754
N-cyclopentyl-4-(3-hydroxyphenyl)-N-methylimidazole-1-carboxamide
CID 66683135
N-cyclopentyl-N-methyl-4-[3-(methylamino)phenyl]imidazole-1-carboxamide
CID 123757708

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]amino]ethyl]-2-tert-butylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[2-[[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]amino]ethyl]-2-tert-butylpiperazine-1-carboxylic acid (CID 130385085) is 4-[2-[[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]amino]ethyl]-2-tert-butylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]amino]ethyl]-2-tert-butylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-[[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]amino]ethyl]-2-tert-butylpiperazine-1-carboxylic acid is CN(C(=O)n1cnc(-c2cccc(C(=O)NCCN3CCN(C(=O)O)C(C(C)(C)C)C3)c2)c1)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-[2-[[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]amino]ethyl]-2-tert-butylpiperazine-1-carboxylic acid?
The InChIKey is VJXXIVBVOKINRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N7O4/c1-35(2,3)31-24-40(19-20-42(31)34(45)46)18-15-36-32(43)28-12-8-11-27(21-28)30-23-41(25-37-30)33(44)38(4)29-13-16-39(17-14-29)22-26-9-6-5-7-10-26/h5-12,21,23,25,29,31H,13-20,22,24H2,1-4H3,(H,36,43)(H,45,46).
What are the key properties of 4-[2-[[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]amino]ethyl]-2-tert-butylpiperazine-1-carboxylic acid?
4-[2-[[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]amino]ethyl]-2-tert-butylpiperazine-1-carboxylic acid has a molecular weight of 629.81 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]amino]ethyl]-2-tert-butylpiperazine-1-carboxylic acid is sourced from PubChem (CID 130385085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).