tert-butyl 2-[5-ethoxycarbonyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate

C28H33N5O5 — CID 155307520

IUPACtert-butyl 2-[5-ethoxycarbonyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)c1[nH]c(C2CCCCN2C(=O)OC(C)(C)C)nc1-c1ccc(C(=O)Nc2ccccn2)cc1
InChIInChI=1S/C28H33N5O5/c1-5-37-26(35)23-22(18-12-14-19(15-13-18)25(34)30-21-11-6-8-16-29-21)31-24(32-23)20-10-7-9-17-33(20)27(36)38-28(2,3)4/h6,8,11-16,20H,5,7,9-10,17H2,1-4H3,(H,31,32)(H,29,30,34)
InChIKeyCAAJMESLCJANHI-UHFFFAOYSA-N
MW519.60 g/mol
LogP5.36
Rot. Bonds6

About tert-butyl 2-[5-ethoxycarbonyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate

tert-butyl 2-[5-ethoxycarbonyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 155307520) has the molecular formula C28H33N5O5 and a molecular weight of 519.60 g/mol. Its IUPAC name is tert-butyl 2-[5-ethoxycarbonyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-ethoxycarbonyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
PubChem CID155307520
Molecular FormulaC28H33N5O5
Molecular Weight519.60 g/mol
Exact Mass519.25
IUPAC Nametert-butyl 2-[5-ethoxycarbonyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)c1[nH]c(C2CCCCN2C(=O)OC(C)(C)C)nc1-c1ccc(C(=O)Nc2ccccn2)cc1
InChIInChI=1S/C28H33N5O5/c1-5-37-26(35)23-22(18-12-14-19(15-13-18)25(34)30-21-11-6-8-16-29-21)31-24(32-23)20-10-7-9-17-33(20)27(36)38-28(2,3)4/h6,8,11-16,20H,5,7,9-10,17H2,1-4H3,(H,31,32)(H,29,30,34)
InChIKeyCAAJMESLCJANHI-UHFFFAOYSA-N
XLogP5.36
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]azepane-1-carboxylate
CID 155673934
tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 167652744
ethyl 4-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate
CID 155307138
ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazole-5-carboxylate
CID 155307440
ethyl 4-(4-ethoxycarbonylphenyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate
CID 155307667
(2S)-2-[5-ethoxycarbonyl-4-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid
CID 175076116
tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 167628852
2-[4-[4-[(4-chloro-2-pyridinyl)carbamoyl]phenyl]-5-ethoxycarbonyl-1H-imidazol-2-yl]piperidine-1-carboxylic acid
CID 175437737
2-[5-ethoxycarbonyl-4-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid
CID 175078385
tert-butyl (2S)-2-[5-acetyl-4-[4-[[4-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 167654514
2-[5-ethoxycarbonyl-4-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid
CID 175070643
3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxylic acid;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate
CID 167631879

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-ethoxycarbonyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-ethoxycarbonyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate (CID 155307520) is tert-butyl 2-[5-ethoxycarbonyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-ethoxycarbonyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-ethoxycarbonyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate is CCOC(=O)c1[nH]c(C2CCCCN2C(=O)OC(C)(C)C)nc1-c1ccc(C(=O)Nc2ccccn2)cc1.
What is the InChIKey of tert-butyl 2-[5-ethoxycarbonyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is CAAJMESLCJANHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5/c1-5-37-26(35)23-22(18-12-14-19(15-13-18)25(34)30-21-11-6-8-16-29-21)31-24(32-23)20-10-7-9-17-33(20)27(36)38-28(2,3)4/h6,8,11-16,20H,5,7,9-10,17H2,1-4H3,(H,31,32)(H,29,30,34).
What are the key properties of tert-butyl 2-[5-ethoxycarbonyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
tert-butyl 2-[5-ethoxycarbonyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 519.60 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-ethoxycarbonyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155307520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).