tert-butyl 2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate

C23H26BrN3O2 — CID 66981846

IUPACtert-butyl 2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
SMILESCC1CCC(c2ncc(-c3ccc4cc(Br)ccc4c3)[nH]2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H26BrN3O2/c1-14-5-10-20(27(14)22(28)29-23(2,3)4)21-25-13-19(26-21)17-7-6-16-12-18(24)9-8-15(16)11-17/h6-9,11-14,20H,5,10H2,1-4H3,(H,25,26)
InChIKeyYOWLFSRIXLJYOY-UHFFFAOYSA-N
MW456.38 g/mol
LogP6.45
Rot. Bonds2

About tert-butyl 2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate

tert-butyl 2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 66981846) has the molecular formula C23H26BrN3O2 and a molecular weight of 456.38 g/mol. Its IUPAC name is tert-butyl 2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
PubChem CID66981846
Molecular FormulaC23H26BrN3O2
Molecular Weight456.38 g/mol
Exact Mass455.12
IUPAC Nametert-butyl 2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
SMILESCC1CCC(c2ncc(-c3ccc4cc(Br)ccc4c3)[nH]2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H26BrN3O2/c1-14-5-10-20(27(14)22(28)29-23(2,3)4)21-25-13-19(26-21)17-7-6-16-12-18(24)9-8-15(16)11-17/h6-9,11-14,20H,5,10H2,1-4H3,(H,25,26)
InChIKeyYOWLFSRIXLJYOY-UHFFFAOYSA-N
XLogP6.45
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.38
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-methyl-5-[5-[4-[4-[2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 74409491
tert-butyl 3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 66982136
tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610569
(2S,5S)-2-tert-butyl-5-methyl-2-[5-[4-[6-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 66982016
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-ethylpyrrolidine-1-carboxylate
CID 67992942
tert-butyl (2S,5S)-2-[5-[4-[4-[5-fluoro-2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
CID 58519356
tert-butyl 2-methyl-5-[5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 143848551
tert-butyl (2S,5S)-2-methyl-5-[5-[4-[6-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 118266998
tert-butyl (2S,5S)-2-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 126580999
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 (2S,5S)-2-methyl-5-[4-[4-[2-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58498902
tert-butyl (1R,5R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 70666415

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate (CID 66981846) is tert-butyl 2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate is CC1CCC(c2ncc(-c3ccc4cc(Br)ccc4c3)[nH]2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is YOWLFSRIXLJYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O2/c1-14-5-10-20(27(14)22(28)29-23(2,3)4)21-25-13-19(26-21)17-7-6-16-12-18(24)9-8-15(16)11-17/h6-9,11-14,20H,5,10H2,1-4H3,(H,25,26).
What are the key properties of tert-butyl 2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate?
tert-butyl 2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 456.38 g/mol, XLogP of 6.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 66981846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).