3-[5-ethyl-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl]propanoic acid

C28H29N7O2 — CID 18954332

IUPAC3-[5-ethyl-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl]propanoic acid
SMILESCCCc1nc(CC)c(CCC(=O)O)n1Cc1ccc2nc(-c3ccccc3-c3nn[nH]n3)ccc2c1
InChIInChI=1S/C28H29N7O2/c1-3-7-26-30-22(4-2)25(14-15-27(36)37)35(26)17-18-10-12-23-19(16-18)11-13-24(29-23)20-8-5-6-9-21(20)28-31-33-34-32-28/h5-6,8-13,16H,3-4,7,14-15,17H2,1-2H3,(H,36,37)(H,31,32,33,34)
InChIKeyKPGGWRGWMLGDBH-UHFFFAOYSA-N
MW495.59 g/mol
LogP4.86
Rot. Bonds10

About 3-[5-ethyl-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl]propanoic acid

3-[5-ethyl-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl]propanoic acid (PubChem CID 18954332) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 3-[5-ethyl-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-ethyl-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl]propanoic acid
PubChem CID18954332
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Name3-[5-ethyl-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl]propanoic acid
SMILESCCCc1nc(CC)c(CCC(=O)O)n1Cc1ccc2nc(-c3ccccc3-c3nn[nH]n3)ccc2c1
InChIInChI=1S/C28H29N7O2/c1-3-7-26-30-22(4-2)25(14-15-27(36)37)35(26)17-18-10-12-23-19(16-18)11-13-24(29-23)20-8-5-6-9-21(20)28-31-33-34-32-28/h5-6,8-13,16H,3-4,7,14-15,17H2,1-2H3,(H,36,37)(H,31,32,33,34)
InChIKeyKPGGWRGWMLGDBH-UHFFFAOYSA-N
XLogP4.86
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[5-ethyl-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl] hydrogen carbonate
CID 67792784
2-butyl-5-chloro-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid
CID 19925908
5-(2-hydroxypropan-2-yl)-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid
CID 90465956
1-[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]cyclohexane-1-carboxylic acid
CID 19960391
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
5-chloro-1-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-2-propylimidazole-4-carboxylic acid
CID 67593224
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10834137
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 19087824
5-[2-[4-[[4-chloro-5-(propan-2-yloxymethyl)-2-propylimidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 70973303
potassium;2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;hydride
CID 173358745
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
2,2-dimethylpropanoyloxymethyl 5-ethyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 19026348

Frequently Asked Questions

What is the IUPAC name of 3-[5-ethyl-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl]propanoic acid?
The IUPAC name of 3-[5-ethyl-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl]propanoic acid (CID 18954332) is 3-[5-ethyl-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[5-ethyl-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl]propanoic acid?
The canonical SMILES for 3-[5-ethyl-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl]propanoic acid is CCCc1nc(CC)c(CCC(=O)O)n1Cc1ccc2nc(-c3ccccc3-c3nn[nH]n3)ccc2c1.
What is the InChIKey of 3-[5-ethyl-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl]propanoic acid?
The InChIKey is KPGGWRGWMLGDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-3-7-26-30-22(4-2)25(14-15-27(36)37)35(26)17-18-10-12-23-19(16-18)11-13-24(29-23)20-8-5-6-9-21(20)28-31-33-34-32-28/h5-6,8-13,16H,3-4,7,14-15,17H2,1-2H3,(H,36,37)(H,31,32,33,34).
What are the key properties of 3-[5-ethyl-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl]propanoic acid?
3-[5-ethyl-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl]propanoic acid has a molecular weight of 495.59 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethyl-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl]propanoic acid is sourced from PubChem (CID 18954332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).