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

C24H23BrClN3O3 — CID 67822550

IUPACethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-propylimidazole-4-carboxylate
SMILESCCCc1nc(Cl)c(C(=O)OCC)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1N
InChIInChI=1S/C24H23BrClN3O3/c1-3-7-19-28-23(26)22(24(30)32-4-2)29(19)12-16-14-10-11-31-13-17(14)21(25)20(16)15-8-5-6-9-18(15)27/h5-6,8-11,13H,3-4,7,12,27H2,1-2H3
InChIKeyOBOKODOLVYBUAJ-UHFFFAOYSA-N
MW516.82 g/mol
LogP6.42
Rot. Bonds7

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

ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-propylimidazole-4-carboxylate (PubChem CID 67822550) has the molecular formula C24H23BrClN3O3 and a molecular weight of 516.82 g/mol. Its IUPAC name is ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-propylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-propylimidazole-4-carboxylate
PubChem CID67822550
Molecular FormulaC24H23BrClN3O3
Molecular Weight516.82 g/mol
Exact Mass515.06
IUPAC Nameethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-propylimidazole-4-carboxylate
SMILESCCCc1nc(Cl)c(C(=O)OCC)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1N
InChIInChI=1S/C24H23BrClN3O3/c1-3-7-19-28-23(26)22(24(30)32-4-2)29(19)12-16-14-10-11-31-13-17(14)21(25)20(16)15-8-5-6-9-18(15)27/h5-6,8-11,13H,3-4,7,12,27H2,1-2H3
InChIKeyOBOKODOLVYBUAJ-UHFFFAOYSA-N
XLogP6.42
TPSA83.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.82
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-propylimidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carboxylate
CID 67823033
3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-methyl-2-propylimidazole-4-carboxamide
CID 67822753
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]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylate
CID 67824525
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
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
ethyl (2S,3S)-2-[[3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]amino]-3-methylpentanoate
CID 88501151
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
3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carboxylic acid
CID 67823257
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-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]-5,7-dimethyl-2-propylimidazo[4,5-b]pyridine
CID 67824868

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-propylimidazole-4-carboxylate?
The IUPAC name of ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-propylimidazole-4-carboxylate (CID 67822550) is ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-propylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-propylimidazole-4-carboxylate?
The canonical SMILES for ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-propylimidazole-4-carboxylate is CCCc1nc(Cl)c(C(=O)OCC)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1N.
What is the InChIKey of ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-propylimidazole-4-carboxylate?
The InChIKey is OBOKODOLVYBUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrClN3O3/c1-3-7-19-28-23(26)22(24(30)32-4-2)29(19)12-16-14-10-11-31-13-17(14)21(25)20(16)15-8-5-6-9-18(15)27/h5-6,8-11,13H,3-4,7,12,27H2,1-2H3.
What are the key properties of ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-propylimidazole-4-carboxylate?
ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-propylimidazole-4-carboxylate has a molecular weight of 516.82 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-propylimidazole-4-carboxylate is sourced from PubChem (CID 67822550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).