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

C28H30BrN3O5 — CID 67823285

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

3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-methyl-2-propylimidazole-4-carboxylic acid (PubChem CID 67823285) has the molecular formula C28H30BrN3O5 and a molecular weight of 568.47 g/mol. Its IUPAC name is 3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-methyl-2-propylimidazole-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-methyl-2-propylimidazole-4-carboxylic acid
• PubChem CID: 67823285
• Molecular Formula: C28H30BrN3O5
• Molecular Weight: 568.47 g/mol
• Exact Mass: 567.14
• IUPAC Name: 3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-methyl-2-propylimidazole-4-carboxylic acid
• SMILES: CCCc1nc(C)c(C(=O)O)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H30BrN3O5/c1-6-9-22-30-16(2)25(26(33)34)32(22)14-19-17-12-13-36-15-20(17)24(29)23(19)18-10-7-8-11-21(18)31-27(35)37-28(3,4)5/h7-8,10-13,15H,6,9,14H2,1-5H3,(H,31,35)(H,33,34)
• InChIKey: FCVIERGROLPLJM-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 106.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.47
LogP ≤ 5	7.36
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-methyl-2-propylimidazole-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-methyl-2-propylimidazole-4-carboxylic acid (CID 67823285) is 3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-methyl-2-propylimidazole-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-methyl-2-propylimidazole-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-methyl-2-propylimidazole-4-carboxylic acid is CCCc1nc(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]-5-methyl-2-propylimidazole-4-carboxylic acid?

The InChIKey is FCVIERGROLPLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN3O5/c1-6-9-22-30-16(2)25(26(33)34)32(22)14-19-17-12-13-36-15-20(17)24(29)23(19)18-10-7-8-11-21(18)31-27(35)37-28(3,4)5/h7-8,10-13,15H,6,9,14H2,1-5H3,(H,31,35)(H,33,34).

What are the key properties of 3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-methyl-2-propylimidazole-4-carboxylic acid?

3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-methyl-2-propylimidazole-4-carboxylic acid has a molecular weight of 568.47 g/mol, XLogP of 7.36, 7 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-methyl-2-propylimidazole-4-carboxylic acid is sourced from PubChem (CID 67823285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).