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

C26H25BrClN3O5 — CID 67823257

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

3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carboxylic acid (PubChem CID 67823257) has the molecular formula C26H25BrClN3O5 and a molecular weight of 574.86 g/mol. Its IUPAC name is 3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carboxylic acid
• PubChem CID: 67823257
• Molecular Formula: C26H25BrClN3O5
• Molecular Weight: 574.86 g/mol
• Exact Mass: 573.07
• IUPAC Name: 3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carboxylic acid
• SMILES: CCc1nc(Cl)c(C(=O)O)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H25BrClN3O5/c1-5-19-30-23(28)22(24(32)33)31(19)12-16-14-10-11-35-13-17(14)21(27)20(16)15-8-6-7-9-18(15)29-25(34)36-26(2,3)4/h6-11,13H,5,12H2,1-4H3,(H,29,34)(H,32,33)
• InChIKey: HILGBYLQXJDQSI-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 106.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.86
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]-5-chloro-2-ethylimidazole-4-carboxylic acid?

The IUPAC name of 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) is 3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-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]-5-chloro-2-ethylimidazole-4-carboxylic acid?

The canonical SMILES for 3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carboxylic acid is CCc1nc(Cl)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]-5-chloro-2-ethylimidazole-4-carboxylic acid?

The InChIKey is HILGBYLQXJDQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrClN3O5/c1-5-19-30-23(28)22(24(32)33)31(19)12-16-14-10-11-35-13-17(14)21(27)20(16)15-8-6-7-9-18(15)29-25(34)36-26(2,3)4/h6-11,13H,5,12H2,1-4H3,(H,29,34)(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]-5-chloro-2-ethylimidazole-4-carboxylic acid?

3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carboxylic acid has a molecular weight of 574.86 g/mol, XLogP of 7.32, 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]-5-chloro-2-ethylimidazole-4-carboxylic acid is sourced from PubChem (CID 67823257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).