3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-methyl-2-propylimidazole-4-carboxamide

C23H23BrN4O2 — CID 67822753

IUPAC3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-methyl-2-propylimidazole-4-carboxamide
SMILESCCCc1nc(C)c(C(N)=O)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1N
InChIInChI=1S/C23H23BrN4O2/c1-3-6-19-27-13(2)22(23(26)29)28(19)11-16-14-9-10-30-12-17(14)21(24)20(16)15-7-4-5-8-18(15)25/h4-5,7-10,12H,3,6,11,25H2,1-2H3,(H2,26,29)
InChIKeySPSDUNDYQFTYRT-UHFFFAOYSA-N
MW467.37 g/mol
LogP5.00
Rot. Bonds6

About 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-methyl-2-propylimidazole-4-carboxamide

3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-methyl-2-propylimidazole-4-carboxamide (PubChem CID 67822753) has the molecular formula C23H23BrN4O2 and a molecular weight of 467.37 g/mol. Its IUPAC name is 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-methyl-2-propylimidazole-4-carboxamide.

Molecular Properties

Compound Name3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-methyl-2-propylimidazole-4-carboxamide
PubChem CID67822753
Molecular FormulaC23H23BrN4O2
Molecular Weight467.37 g/mol
Exact Mass466.10
IUPAC Name3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-methyl-2-propylimidazole-4-carboxamide
SMILESCCCc1nc(C)c(C(N)=O)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1N
InChIInChI=1S/C23H23BrN4O2/c1-3-6-19-27-13(2)22(23(26)29)28(19)11-16-14-9-10-30-12-17(14)21(24)20(16)15-7-4-5-8-18(15)25/h4-5,7-10,12H,3,6,11,25H2,1-2H3,(H2,26,29)
InChIKeySPSDUNDYQFTYRT-UHFFFAOYSA-N
XLogP5.00
TPSA100.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.37
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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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
ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-propylimidazole-4-carboxylate
CID 67822550
ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carboxylate
CID 67823033
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
ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylate
CID 67824525
5-amino-3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylimidazole-4-carboxamide
CID 67892958
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
3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-diethylimidazole-4-carboxamide
CID 67823226
ethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-propylimidazole-4-carboxylate
CID 67822911
3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 67825032
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]-2,5-dimethylimidazole-4-carboxylic acid
CID 67822792

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-methyl-2-propylimidazole-4-carboxamide?
The IUPAC name of 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-methyl-2-propylimidazole-4-carboxamide (CID 67822753) is 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-methyl-2-propylimidazole-4-carboxamide.
What is the SMILES notation for 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-methyl-2-propylimidazole-4-carboxamide?
The canonical SMILES for 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-methyl-2-propylimidazole-4-carboxamide is CCCc1nc(C)c(C(N)=O)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1N.
What is the InChIKey of 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-methyl-2-propylimidazole-4-carboxamide?
The InChIKey is SPSDUNDYQFTYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O2/c1-3-6-19-27-13(2)22(23(26)29)28(19)11-16-14-9-10-30-12-17(14)21(24)20(16)15-7-4-5-8-18(15)25/h4-5,7-10,12H,3,6,11,25H2,1-2H3,(H2,26,29).
What are the key properties of 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-methyl-2-propylimidazole-4-carboxamide?
3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-methyl-2-propylimidazole-4-carboxamide has a molecular weight of 467.37 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-methyl-2-propylimidazole-4-carboxamide is sourced from PubChem (CID 67822753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).