tert-butyl 3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H25N3O2 — CID 23570724

IUPACtert-butyl 3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2CC1c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C23H25N3O2/c1-23(2,3)28-22(27)26-15-18-12-8-7-11-17(18)13-20(26)21-24-14-19(25-21)16-9-5-4-6-10-16/h4-12,14,20H,13,15H2,1-3H3,(H,24,25)
InChIKeyOJLFEDLSJSDCNG-UHFFFAOYSA-N
MW375.47 g/mol
LogP5.11
Rot. Bonds2

About tert-butyl 3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 23570724) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl 3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID23570724
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Nametert-butyl 3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2CC1c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C23H25N3O2/c1-23(2,3)28-22(27)26-15-18-12-8-7-11-17(18)13-20(26)21-24-14-19(25-21)16-9-5-4-6-10-16/h4-12,14,20H,13,15H2,1-3H3,(H,24,25)
InChIKeyOJLFEDLSJSDCNG-UHFFFAOYSA-N
XLogP5.11
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
(2S)-2-[5-[3-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 68608639
tert-butyl (2S)-4-fluoro-2-[5-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 118928218
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3,4,5-tetrahydropyrrol-4-ylium-1-carboxylate
CID 123671831
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
(2S,4Z,5Z)-2-amino-4-ethylidene-7-methyl-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]octa-5,7-dien-1-one
CID 89357844
4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzonitrile
CID 10343588
tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate
CID 56962039
tert-butyl 6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 66620372
tert-butyl (2S)-2-[5-[6-methyl-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610593
tert-butyl 2-[5-[4-[2-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(4-phenylmethoxyphenyl)cyclopropyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 77407085

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 23570724) is tert-butyl 3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccccc2CC1c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of tert-butyl 3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is OJLFEDLSJSDCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-23(2,3)28-22(27)26-15-18-12-8-7-11-17(18)13-20(26)21-24-14-19(25-21)16-9-5-4-6-10-16/h4-12,14,20H,13,15H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl 3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 23570724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).