ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylate

C27H25BrN4O3 — CID 67824525

About ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylate

ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylate (PubChem CID 67824525) has the molecular formula C27H25BrN4O3 and a molecular weight of 533.43 g/mol. Its IUPAC name is ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylate
• PubChem CID: 67824525
• Molecular Formula: C27H25BrN4O3
• Molecular Weight: 533.43 g/mol
• Exact Mass: 532.11
• IUPAC Name: ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylate
• SMILES: CCOC(=O)c1cc(C)c2nc(CC)n(Cc3c4ccocc-4c(Br)c3-c3ccccc3N)c2n1
• InChI: InChI=1S/C27H25BrN4O3/c1-4-22-31-25-15(3)12-21(27(33)35-5-2)30-26(25)32(22)13-18-16-10-11-34-14-19(16)24(28)23(18)17-8-6-7-9-20(17)29/h6-12,14H,4-5,13,29H2,1-3H3
• InChIKey: GYERVFUNRCEMQZ-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 96.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.43
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylate?

The IUPAC name of ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylate (CID 67824525) is ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylate.

What is the SMILES notation for ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylate?

The canonical SMILES for ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylate is CCOC(=O)c1cc(C)c2nc(CC)n(Cc3c4ccocc-4c(Br)c3-c3ccccc3N)c2n1.

What is the InChIKey of ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylate?

The InChIKey is GYERVFUNRCEMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN4O3/c1-4-22-31-25-15(3)12-21(27(33)35-5-2)30-26(25)32(22)13-18-16-10-11-34-14-19(16)24(28)23(18)17-8-6-7-9-20(17)29/h6-12,14H,4-5,13,29H2,1-3H3.

What are the key properties of ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylate?

ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylate has a molecular weight of 533.43 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylate is sourced from PubChem (CID 67824525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).