3-[[7-bromo-6-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-N,2-diethyl-5-methylimidazole-4-carboxamide

C26H25BrN8O3 — CID 70052169

IUPAC3-[[7-bromo-6-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-N,2-diethyl-5-methylimidazole-4-carboxamide
SMILESCCNC(=O)c1c(C)nc(CC)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1C(=O)Nc1nn[nH]n1
InChIInChI=1S/C26H25BrN8O3/c1-4-20-29-14(3)23(25(37)28-5-2)35(20)12-18-15-10-11-38-13-19(15)22(27)21(18)16-8-6-7-9-17(16)24(36)30-26-31-33-34-32-26/h6-11,13H,4-5,12H2,1-3H3,(H,28,37)(H2,30,31,32,33,34,36)
InChIKeyHBGBEIFNGWEOCY-UHFFFAOYSA-N
MW577.44 g/mol
LogP4.44
Rot. Bonds8

About 3-[[7-bromo-6-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-N,2-diethyl-5-methylimidazole-4-carboxamide

3-[[7-bromo-6-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-N,2-diethyl-5-methylimidazole-4-carboxamide (PubChem CID 70052169) has the molecular formula C26H25BrN8O3 and a molecular weight of 577.44 g/mol. Its IUPAC name is 3-[[7-bromo-6-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-N,2-diethyl-5-methylimidazole-4-carboxamide.

Molecular Properties

Compound Name3-[[7-bromo-6-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-N,2-diethyl-5-methylimidazole-4-carboxamide
PubChem CID70052169
Molecular FormulaC26H25BrN8O3
Molecular Weight577.44 g/mol
Exact Mass576.12
IUPAC Name3-[[7-bromo-6-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-N,2-diethyl-5-methylimidazole-4-carboxamide
SMILESCCNC(=O)c1c(C)nc(CC)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1C(=O)Nc1nn[nH]n1
InChIInChI=1S/C26H25BrN8O3/c1-4-20-29-14(3)23(25(37)28-5-2)35(20)12-18-15-10-11-38-13-19(15)22(27)21(18)16-8-6-7-9-17(16)24(36)30-26-31-33-34-32-26/h6-11,13H,4-5,12H2,1-3H3,(H,28,37)(H2,30,31,32,33,34,36)
InChIKeyHBGBEIFNGWEOCY-UHFFFAOYSA-N
XLogP4.44
TPSA143.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.44
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-N-ethyl-5-methyl-2-propylimidazole-4-carboxamide
CID 67903906
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-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxamide
CID 19026320
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-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-methyl-2-propylimidazole-4-carboxamide
CID 67822753
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]-5-(dimethylamino)-N,2-diethylimidazole-4-carboxamide
CID 67893062
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-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide
CID 19026329
3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethoxy-N-ethyl-5-methylimidazole-4-carboxamide
CID 67620965
[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-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-methyl-2-propylimidazole-4-carboxylic acid
CID 67823285

Frequently Asked Questions

What is the IUPAC name of 3-[[7-bromo-6-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-N,2-diethyl-5-methylimidazole-4-carboxamide?
The IUPAC name of 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) is 3-[[7-bromo-6-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-N,2-diethyl-5-methylimidazole-4-carboxamide.
What is the SMILES notation for 3-[[7-bromo-6-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-N,2-diethyl-5-methylimidazole-4-carboxamide?
The canonical SMILES for 3-[[7-bromo-6-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-N,2-diethyl-5-methylimidazole-4-carboxamide is CCNC(=O)c1c(C)nc(CC)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1C(=O)Nc1nn[nH]n1.
What is the InChIKey of 3-[[7-bromo-6-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-N,2-diethyl-5-methylimidazole-4-carboxamide?
The InChIKey is HBGBEIFNGWEOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN8O3/c1-4-20-29-14(3)23(25(37)28-5-2)35(20)12-18-15-10-11-38-13-19(15)22(27)21(18)16-8-6-7-9-17(16)24(36)30-26-31-33-34-32-26/h6-11,13H,4-5,12H2,1-3H3,(H,28,37)(H2,30,31,32,33,34,36).
What are the key properties of 3-[[7-bromo-6-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-N,2-diethyl-5-methylimidazole-4-carboxamide?
3-[[7-bromo-6-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-N,2-diethyl-5-methylimidazole-4-carboxamide has a molecular weight of 577.44 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-bromo-6-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-N,2-diethyl-5-methylimidazole-4-carboxamide is sourced from PubChem (CID 70052169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).