tert-butyl 2-[5-(7-bromoquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C21H23BrN4O2 — CID 67422737

IUPACtert-butyl 2-[5-(7-bromoquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ncc(-c2cnc3cc(Br)ccc3c2)[nH]1
InChIInChI=1S/C21H23BrN4O2/c1-21(2,3)28-20(27)26-8-4-5-18(26)19-24-12-17(25-19)14-9-13-6-7-15(22)10-16(13)23-11-14/h6-7,9-12,18H,4-5,8H2,1-3H3,(H,24,25)
InChIKeyYVMUJXLDBUUSKZ-UHFFFAOYSA-N
MW443.35 g/mol
LogP5.46
Rot. Bonds2

About tert-butyl 2-[5-(7-bromoquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-(7-bromoquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 67422737) has the molecular formula C21H23BrN4O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is tert-butyl 2-[5-(7-bromoquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-(7-bromoquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID67422737
Molecular FormulaC21H23BrN4O2
Molecular Weight443.35 g/mol
Exact Mass442.10
IUPAC Nametert-butyl 2-[5-(7-bromoquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ncc(-c2cnc3cc(Br)ccc3c2)[nH]1
InChIInChI=1S/C21H23BrN4O2/c1-21(2,3)28-20(27)26-8-4-5-18(26)19-24-12-17(25-19)14-9-13-6-7-15(22)10-16(13)23-11-14/h6-7,9-12,18H,4-5,8H2,1-3H3,(H,24,25)
InChIKeyYVMUJXLDBUUSKZ-UHFFFAOYSA-N
XLogP5.46
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.35
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl 2-[5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
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tert-butyl (2S)-2-[5-[6-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
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tert-butyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
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2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 66982317
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
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tert-butyl (2S)-2-[5-[4-bromo-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66828117
tert-butyl 2-[6-[5-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 123246812

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(7-bromoquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-(7-bromoquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 67422737) is tert-butyl 2-[5-(7-bromoquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-(7-bromoquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-(7-bromoquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ncc(-c2cnc3cc(Br)ccc3c2)[nH]1.
What is the InChIKey of tert-butyl 2-[5-(7-bromoquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is YVMUJXLDBUUSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O2/c1-21(2,3)28-20(27)26-8-4-5-18(26)19-24-12-17(25-19)14-9-13-6-7-15(22)10-16(13)23-11-14/h6-7,9-12,18H,4-5,8H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl 2-[5-(7-bromoquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[5-(7-bromoquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 443.35 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(7-bromoquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67422737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).