3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-1,2-dihydrobenzimidazole

C27H25BrN6O — CID 67824484

IUPAC3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-1,2-dihydrobenzimidazole
SMILESCCCCC1Nc2ccccc2N1Cc1c2ccocc-2c(Br)c1-c1ccccc1-c1nn[nH]n1
InChIInChI=1S/C27H25BrN6O/c1-2-3-12-24-29-22-10-6-7-11-23(22)34(24)15-20-17-13-14-35-16-21(17)26(28)25(20)18-8-4-5-9-19(18)27-30-32-33-31-27/h4-11,13-14,16,24,29H,2-3,12,15H2,1H3,(H,30,31,32,33)
InChIKeyVBBJJHXEOXUXMQ-UHFFFAOYSA-N
MW529.44 g/mol
LogP6.94
Rot. Bonds7

About 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-1,2-dihydrobenzimidazole

3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-1,2-dihydrobenzimidazole (PubChem CID 67824484) has the molecular formula C27H25BrN6O and a molecular weight of 529.44 g/mol. Its IUPAC name is 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-1,2-dihydrobenzimidazole.

Molecular Properties

Compound Name3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-1,2-dihydrobenzimidazole
PubChem CID67824484
Molecular FormulaC27H25BrN6O
Molecular Weight529.44 g/mol
Exact Mass528.13
IUPAC Name3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-1,2-dihydrobenzimidazole
SMILESCCCCC1Nc2ccccc2N1Cc1c2ccocc-2c(Br)c1-c1ccccc1-c1nn[nH]n1
InChIInChI=1S/C27H25BrN6O/c1-2-3-12-24-29-22-10-6-7-11-23(22)34(24)15-20-17-13-14-35-16-21(17)26(28)25(20)18-8-4-5-9-19(18)27-30-32-33-31-27/h4-11,13-14,16,24,29H,2-3,12,15H2,1H3,(H,30,31,32,33)
InChIKeyVBBJJHXEOXUXMQ-UHFFFAOYSA-N
XLogP6.94
TPSA82.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.44
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid
CID 67822792
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-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5,7-dimethyl-2-propylimidazo[4,5-b]pyridine
CID 67824868
[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
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
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-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-(cyclopropylmethyl)imidazole-4-carboxylic acid
CID 67621563
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
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
6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl)-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-dihydroquinazolin-4-one
CID 57268570
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
5-[2-[3-bromo-5-[(5-butyltriazol-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-2H-tetrazole
CID 67859548

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-butyl-1,2-dihydrobenzimidazole?
The IUPAC name of 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-1,2-dihydrobenzimidazole (CID 67824484) is 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-1,2-dihydrobenzimidazole.
What is the SMILES notation for 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-1,2-dihydrobenzimidazole?
The canonical SMILES for 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-1,2-dihydrobenzimidazole is CCCCC1Nc2ccccc2N1Cc1c2ccocc-2c(Br)c1-c1ccccc1-c1nn[nH]n1.
What is the InChIKey of 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-1,2-dihydrobenzimidazole?
The InChIKey is VBBJJHXEOXUXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN6O/c1-2-3-12-24-29-22-10-6-7-11-23(22)34(24)15-20-17-13-14-35-16-21(17)26(28)25(20)18-8-4-5-9-19(18)27-30-32-33-31-27/h4-11,13-14,16,24,29H,2-3,12,15H2,1H3,(H,30,31,32,33).
What are the key properties of 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-1,2-dihydrobenzimidazole?
3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-1,2-dihydrobenzimidazole has a molecular weight of 529.44 g/mol, XLogP of 6.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-butyl-1,2-dihydrobenzimidazole is sourced from PubChem (CID 67824484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).