1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-bromophenyl]methyl]imidazole-4-carboxylic acid

C16H16BrN3O2 — CID 156826360

IUPAC1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-bromophenyl]methyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(N3CC4CC4C3)cc2Br)cn1
InChIInChI=1S/C16H16BrN3O2/c17-14-4-13(20-6-11-3-12(11)7-20)2-1-10(14)5-19-8-15(16(21)22)18-9-19/h1-2,4,8-9,11-12H,3,5-7H2,(H,21,22)
InChIKeyOMMRPZBADSYCLH-UHFFFAOYSA-N
MW362.23 g/mol
LogP2.85
Rot. Bonds4

About 1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-bromophenyl]methyl]imidazole-4-carboxylic acid

1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-bromophenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 156826360) has the molecular formula C16H16BrN3O2 and a molecular weight of 362.23 g/mol. Its IUPAC name is 1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-bromophenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-bromophenyl]methyl]imidazole-4-carboxylic acid
PubChem CID156826360
Molecular FormulaC16H16BrN3O2
Molecular Weight362.23 g/mol
Exact Mass361.04
IUPAC Name1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-bromophenyl]methyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(N3CC4CC4C3)cc2Br)cn1
InChIInChI=1S/C16H16BrN3O2/c17-14-4-13(20-6-11-3-12(11)7-20)2-1-10(14)5-19-8-15(16(21)22)18-9-19/h1-2,4,8-9,11-12H,3,5-7H2,(H,21,22)
InChIKeyOMMRPZBADSYCLH-UHFFFAOYSA-N
XLogP2.85
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-chloro-4-(3,3-difluoro-4-methylpyrrolidin-1-yl)phenyl]methyl]imidazole-4-carboxylic acid;ethane
CID 156826435
1-[(2-bromo-5-methoxyphenyl)methyl]imidazole-4-carboxylic acid
CID 106717011
1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylate
CID 160985284
1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylic acid
CID 156826583
ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate
CID 156826242
3-bromo-4-[(4-nitroimidazol-1-yl)methyl]benzoic acid
CID 102766087
6-(3-azabicyclo[3.1.0]hexan-3-yl)quinoline-4-carboxylic acid
CID 164533157
1-[(4-aminophenyl)methyl]imidazole-4-carboxylic acid
CID 97032468
ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-ethoxyacetyl)-3-pyridinyl]methyl]imidazole-4-carboxylate
CID 166753466
1-(pyridin-2-ylmethyl)imidazole-4-carboxylic acid
CID 82469769
[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-bromophenyl]methanamine
CID 107275009
1-[(4-sulfamoylphenyl)methyl]imidazole-4-carboxylic acid
CID 114203651

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-bromophenyl]methyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-bromophenyl]methyl]imidazole-4-carboxylic acid (CID 156826360) is 1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-bromophenyl]methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-bromophenyl]methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-bromophenyl]methyl]imidazole-4-carboxylic acid is O=C(O)c1cn(Cc2ccc(N3CC4CC4C3)cc2Br)cn1.
What is the InChIKey of 1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-bromophenyl]methyl]imidazole-4-carboxylic acid?
The InChIKey is OMMRPZBADSYCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O2/c17-14-4-13(20-6-11-3-12(11)7-20)2-1-10(14)5-19-8-15(16(21)22)18-9-19/h1-2,4,8-9,11-12H,3,5-7H2,(H,21,22).
What are the key properties of 1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-bromophenyl]methyl]imidazole-4-carboxylic acid?
1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-bromophenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 362.23 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-bromophenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 156826360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).