3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid

C22H17BrN6O3 — CID 67822792

IUPAC3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid
SMILESCc1nc(C)n(Cc2c3ccocc-3c(Br)c2-c2ccccc2-c2nn[nH]n2)c1C(=O)O
InChIInChI=1S/C22H17BrN6O3/c1-11-20(22(30)31)29(12(2)24-11)9-16-13-7-8-32-10-17(13)19(23)18(16)14-5-3-4-6-15(14)21-25-27-28-26-21/h3-8,10H,9H2,1-2H3,(H,30,31)(H,25,26,27,28)
InChIKeyRSBCRDLSLFWDPH-UHFFFAOYSA-N
MW493.32 g/mol
LogP4.55
Rot. Bonds5

About 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid

3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid (PubChem CID 67822792) has the molecular formula C22H17BrN6O3 and a molecular weight of 493.32 g/mol. Its IUPAC name is 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid
PubChem CID67822792
Molecular FormulaC22H17BrN6O3
Molecular Weight493.32 g/mol
Exact Mass492.05
IUPAC Name3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid
SMILESCc1nc(C)n(Cc2c3ccocc-3c(Br)c2-c2ccccc2-c2nn[nH]n2)c1C(=O)O
InChIInChI=1S/C22H17BrN6O3/c1-11-20(22(30)31)29(12(2)24-11)9-16-13-7-8-32-10-17(13)19(23)18(16)14-5-3-4-6-15(14)21-25-27-28-26-21/h3-8,10H,9H2,1-2H3,(H,30,31)(H,25,26,27,28)
InChIKeyRSBCRDLSLFWDPH-UHFFFAOYSA-N
XLogP4.55
TPSA122.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.32
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-cyclopropylimidazole-4-carboxylic acid
CID 67619824
3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-(cyclopropylmethyl)imidazole-4-carboxylic acid
CID 67621563
3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-6-methylpyrimidin-4-one
CID 67892912
3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid
CID 67822985
[3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylimidazo[4,5-b]pyridin-5-yl]methanol
CID 67824587
methyl 2-[[3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carbonyl]amino]acetate
CID 67907767
3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5,7-dimethyl-2-propylimidazo[4,5-b]pyridine
CID 67824868
1-acetyloxyethyl 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
CID 57064848
3-[[7-bromo-6-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-N,2-diethyl-5-methylimidazole-4-carboxamide
CID 70052169
1-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione
CID 67892990
3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylic acid
CID 67904390
3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-1,2-dihydrobenzimidazole
CID 67824484

Frequently Asked Questions

What is the IUPAC name of 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid?
The IUPAC name of 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid (CID 67822792) is 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid?
The canonical SMILES for 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid is Cc1nc(C)n(Cc2c3ccocc-3c(Br)c2-c2ccccc2-c2nn[nH]n2)c1C(=O)O.
What is the InChIKey of 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid?
The InChIKey is RSBCRDLSLFWDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN6O3/c1-11-20(22(30)31)29(12(2)24-11)9-16-13-7-8-32-10-17(13)19(23)18(16)14-5-3-4-6-15(14)21-25-27-28-26-21/h3-8,10H,9H2,1-2H3,(H,30,31)(H,25,26,27,28).
What are the key properties of 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid?
3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid has a molecular weight of 493.32 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid is sourced from PubChem (CID 67822792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).