tert-butyl (2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carboxylate

C25H25N3O2 — CID 89497623

IUPACtert-butyl (2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carboxylate
SMILESC#Cc1ccc2cc(-c3cnc([C@@H]4C=C(C)CN4C(=O)OC(C)(C)C)[nH]3)ccc2c1
InChIInChI=1S/C25H25N3O2/c1-6-17-7-8-19-13-20(10-9-18(19)12-17)21-14-26-23(27-21)22-11-16(2)15-28(22)24(29)30-25(3,4)5/h1,7-14,22H,15H2,2-5H3,(H,26,27)/t22-/m0/s1
InChIKeyIROBBXJZVYYKCO-QFIPXVFZSA-N
MW399.49 g/mol
LogP5.45
Rot. Bonds2

About tert-butyl (2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carboxylate

tert-butyl (2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carboxylate (PubChem CID 89497623) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carboxylate
PubChem CID89497623
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Nametert-butyl (2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carboxylate
SMILESC#Cc1ccc2cc(-c3cnc([C@@H]4C=C(C)CN4C(=O)OC(C)(C)C)[nH]3)ccc2c1
InChIInChI=1S/C25H25N3O2/c1-6-17-7-8-19-13-20(10-9-18(19)12-17)21-14-26-23(27-21)22-11-16(2)15-28(22)24(29)30-25(3,4)5/h1,7-14,22H,15H2,2-5H3,(H,26,27)/t22-/m0/s1
InChIKeyIROBBXJZVYYKCO-QFIPXVFZSA-N
XLogP5.45
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-4-methyl-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate
CID 86702648
tert-butyl (2S)-4-cyclopropyl-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate
CID 89497610
tert-butyl 2-[5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 70831233
tert-butyl (2S,4S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
CID 86680913
tert-butyl 2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 76758592
tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610569
tert-butyl (3R)-3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]morpholine-4-carboxylate
CID 58316134
tert-butyl 4-ethyl-2-[5-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate
CID 67387194
tert-butyl (3S,5R)-3-[5-[2-[6-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 131967607
tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidine-1-carboxylate
CID 59533490
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
CID 58316300
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carboxylate (CID 89497623) is tert-butyl (2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carboxylate is C#Cc1ccc2cc(-c3cnc([C@@H]4C=C(C)CN4C(=O)OC(C)(C)C)[nH]3)ccc2c1.
What is the InChIKey of tert-butyl (2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is IROBBXJZVYYKCO-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-6-17-7-8-19-13-20(10-9-18(19)12-17)21-14-26-23(27-21)22-11-16(2)15-28(22)24(29)30-25(3,4)5/h1,7-14,22H,15H2,2-5H3,(H,26,27)/t22-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carboxylate?
tert-butyl (2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]-4-methyl-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 89497623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).