tert-butyl (1R,5R)-3-[4-(6-bromoquinoxalin-2-yl)-1,2-dihydroimidazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C21H24BrN5O2 — CID 122429457

IUPACtert-butyl (1R,5R)-3-[4-(6-bromoquinoxalin-2-yl)-1,2-dihydroimidazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(N2CNC=C2c2cnc3cc(Br)ccc3n2)C[C@H]2C[C@H]21
InChIInChI=1S/C21H24BrN5O2/c1-21(2,3)29-20(28)27-17-6-12(17)7-19(27)26-11-23-10-18(26)16-9-24-15-8-13(22)4-5-14(15)25-16/h4-5,8-10,12,17,19,23H,6-7,11H2,1-3H3/t12-,17-,19?/m1/s1
InChIKeyWXKAJHSTCMPNME-GSYVCCIMSA-N
MW458.36 g/mol
LogP3.91
Rot. Bonds2

About tert-butyl (1R,5R)-3-[4-(6-bromoquinoxalin-2-yl)-1,2-dihydroimidazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,5R)-3-[4-(6-bromoquinoxalin-2-yl)-1,2-dihydroimidazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 122429457) has the molecular formula C21H24BrN5O2 and a molecular weight of 458.36 g/mol. Its IUPAC name is tert-butyl (1R,5R)-3-[4-(6-bromoquinoxalin-2-yl)-1,2-dihydroimidazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R)-3-[4-(6-bromoquinoxalin-2-yl)-1,2-dihydroimidazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID122429457
Molecular FormulaC21H24BrN5O2
Molecular Weight458.36 g/mol
Exact Mass457.11
IUPAC Nametert-butyl (1R,5R)-3-[4-(6-bromoquinoxalin-2-yl)-1,2-dihydroimidazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(N2CNC=C2c2cnc3cc(Br)ccc3n2)C[C@H]2C[C@H]21
InChIInChI=1S/C21H24BrN5O2/c1-21(2,3)29-20(28)27-17-6-12(17)7-19(27)26-11-23-10-18(26)16-9-24-15-8-13(22)4-5-14(15)25-16/h4-5,8-10,12,17,19,23H,6-7,11H2,1-3H3/t12-,17-,19?/m1/s1
InChIKeyWXKAJHSTCMPNME-GSYVCCIMSA-N
XLogP3.91
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,5R)-3-[4-(6-bromoquinoxalin-2-yl)-1,2-dihydroimidazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,3S,5R)-3-[6-(6-bromoquinoxalin-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 66982221
3-O-[2-(6-bromoquinoxalin-2-yl)-2-oxoethyl] 2-O-tert-butyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 66982025
tert-butyl (1R,3S,5R)-3-[5-[4-[2-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]quinoxalin-6-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 123682956
tert-butyl 3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 66982136
(1R,3S,5R)-3-[5-[6-[4-[2-[(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 66982489
tert-butyl (1R,5R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 70666415
tert-butyl (1R,3S,5R)-3-(5-bromo-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90299666
tert-butyl 3-(5-bromo-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 123993723
tert-butyl (2R,3R,5S)-5-[6-[2-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinoxalin-6-yl]-1H-benzimidazol-2-yl]-2,3-dimethylpyrrolidine-1-carboxylate
CID 131967591
tert-butyl 3-[5-(4-bromophenyl)-4-cyano-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 67008703
tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate
CID 140882194
3-O-[2-(4-bromophenyl)-2-oxoethyl] 2-O-tert-butyl (1R,3S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58209555

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R)-3-[4-(6-bromoquinoxalin-2-yl)-1,2-dihydroimidazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,5R)-3-[4-(6-bromoquinoxalin-2-yl)-1,2-dihydroimidazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 122429457) is tert-butyl (1R,5R)-3-[4-(6-bromoquinoxalin-2-yl)-1,2-dihydroimidazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R)-3-[4-(6-bromoquinoxalin-2-yl)-1,2-dihydroimidazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,5R)-3-[4-(6-bromoquinoxalin-2-yl)-1,2-dihydroimidazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1C(N2CNC=C2c2cnc3cc(Br)ccc3n2)C[C@H]2C[C@H]21.
What is the InChIKey of tert-butyl (1R,5R)-3-[4-(6-bromoquinoxalin-2-yl)-1,2-dihydroimidazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is WXKAJHSTCMPNME-GSYVCCIMSA-N. The full InChI is InChI=1S/C21H24BrN5O2/c1-21(2,3)29-20(28)27-17-6-12(17)7-19(27)26-11-23-10-18(26)16-9-24-15-8-13(22)4-5-14(15)25-16/h4-5,8-10,12,17,19,23H,6-7,11H2,1-3H3/t12-,17-,19?/m1/s1.
What are the key properties of tert-butyl (1R,5R)-3-[4-(6-bromoquinoxalin-2-yl)-1,2-dihydroimidazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,5R)-3-[4-(6-bromoquinoxalin-2-yl)-1,2-dihydroimidazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 458.36 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R)-3-[4-(6-bromoquinoxalin-2-yl)-1,2-dihydroimidazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 122429457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).