tert-butyl 3-[5-(4-bromophenyl)-4-cyano-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C20H21BrN4O2 — CID 67008703

IUPACtert-butyl 3-[5-(4-bromophenyl)-4-cyano-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2nc(C#N)c(-c3ccc(Br)cc3)[nH]2)CC2CC21
InChIInChI=1S/C20H21BrN4O2/c1-20(2,3)27-19(26)25-15-8-12(15)9-16(25)18-23-14(10-22)17(24-18)11-4-6-13(21)7-5-11/h4-7,12,15-16H,8-9H2,1-3H3,(H,23,24)
InChIKeyBUDUUNOXHSFDNS-UHFFFAOYSA-N
MW429.32 g/mol
LogP4.78
Rot. Bonds2

About tert-butyl 3-[5-(4-bromophenyl)-4-cyano-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl 3-[5-(4-bromophenyl)-4-cyano-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 67008703) has the molecular formula C20H21BrN4O2 and a molecular weight of 429.32 g/mol. Its IUPAC name is tert-butyl 3-[5-(4-bromophenyl)-4-cyano-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-(4-bromophenyl)-4-cyano-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID67008703
Molecular FormulaC20H21BrN4O2
Molecular Weight429.32 g/mol
Exact Mass428.08
IUPAC Nametert-butyl 3-[5-(4-bromophenyl)-4-cyano-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2nc(C#N)c(-c3ccc(Br)cc3)[nH]2)CC2CC21
InChIInChI=1S/C20H21BrN4O2/c1-20(2,3)27-19(26)25-15-8-12(15)9-16(25)18-23-14(10-22)17(24-18)11-4-6-13(21)7-5-11/h4-7,12,15-16H,8-9H2,1-3H3,(H,23,24)
InChIKeyBUDUUNOXHSFDNS-UHFFFAOYSA-N
XLogP4.78
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[5-(4-bromophenyl)-4-cyano-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,5R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 70666415
tert-butyl 3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 66982136
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
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 (1R,3S,5S)-3-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129022423
tert-butyl (1S,3R,5S)-3-[5-[6-[3-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 66982259
tert-butyl (1R,3S,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58498993
methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[4-[4-cyano-2-[(3S)-2-[(2S)-2-(dimethoxymethylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 129022291
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-[2-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]sulfanium
CID 163785404
tert-butyl (1R,3S,5R)-3-[5-[6-[2-[(1R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 160650078

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(4-bromophenyl)-4-cyano-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl 3-[5-(4-bromophenyl)-4-cyano-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 67008703) is tert-butyl 3-[5-(4-bromophenyl)-4-cyano-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(4-bromophenyl)-4-cyano-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(4-bromophenyl)-4-cyano-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1C(c2nc(C#N)c(-c3ccc(Br)cc3)[nH]2)CC2CC21.
What is the InChIKey of tert-butyl 3-[5-(4-bromophenyl)-4-cyano-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is BUDUUNOXHSFDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O2/c1-20(2,3)27-19(26)25-15-8-12(15)9-16(25)18-23-14(10-22)17(24-18)11-4-6-13(21)7-5-11/h4-7,12,15-16H,8-9H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl 3-[5-(4-bromophenyl)-4-cyano-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl 3-[5-(4-bromophenyl)-4-cyano-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 429.32 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(4-bromophenyl)-4-cyano-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 67008703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).