3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylic acid

C27H28BrN3O5 — CID 67904390

IUPAC3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylic acid
SMILESCCc1nc(C)c(C(=O)O)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C27H28BrN3O5/c1-6-21-29-15(2)24(25(32)33)31(21)13-18-16-11-12-35-14-19(16)23(28)22(18)17-9-7-8-10-20(17)30-26(34)36-27(3,4)5/h7-12,14H,6,13H2,1-5H3,(H,30,34)(H,32,33)
InChIKeyPDFXXQSVFBHYMV-UHFFFAOYSA-N
MW554.44 g/mol
LogP6.97
Rot. Bonds6

About 3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylic acid

3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylic acid (PubChem CID 67904390) has the molecular formula C27H28BrN3O5 and a molecular weight of 554.44 g/mol. Its IUPAC name is 3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylic acid
PubChem CID67904390
Molecular FormulaC27H28BrN3O5
Molecular Weight554.44 g/mol
Exact Mass553.12
IUPAC Name3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylic acid
SMILESCCc1nc(C)c(C(=O)O)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C27H28BrN3O5/c1-6-21-29-15(2)24(25(32)33)31(21)13-18-16-11-12-35-14-19(16)23(28)22(18)17-9-7-8-10-20(17)30-26(34)36-27(3,4)5/h7-12,14H,6,13H2,1-5H3,(H,30,34)(H,32,33)
InChIKeyPDFXXQSVFBHYMV-UHFFFAOYSA-N
XLogP6.97
TPSA106.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.44
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-(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]-5-(dimethylamino)-N,2-diethylimidazole-4-carboxamide
CID 67893062
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
1-acetyloxyethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate
CID 67823238
3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-N,2-diethylimidazo[4,5-b]pyridine-5-carboxamide
CID 67824777
ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylate
CID 67824525
ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-propylimidazole-4-carboxylate
CID 67822550
3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-6-methylpyrimidin-4-one
CID 67892912

Frequently Asked Questions

What is the IUPAC name of 3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylic acid?
The IUPAC name of 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) is 3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylic acid?
The canonical SMILES for 3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylic acid is CCc1nc(C)c(C(=O)O)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1NC(=O)OC(C)(C)C.
What is the InChIKey of 3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylic acid?
The InChIKey is PDFXXQSVFBHYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O5/c1-6-21-29-15(2)24(25(32)33)31(21)13-18-16-11-12-35-14-19(16)23(28)22(18)17-9-7-8-10-20(17)30-26(34)36-27(3,4)5/h7-12,14H,6,13H2,1-5H3,(H,30,34)(H,32,33).
What are the key properties of 3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylic acid?
3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylic acid has a molecular weight of 554.44 g/mol, XLogP of 6.97, 6 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-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 67904390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).