2-methoxyethyl (5Z)-2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate

C29H32N4O7 — CID 123608502

About 2-methoxyethyl (5Z)-2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate

2-methoxyethyl (5Z)-2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate (PubChem CID 123608502) has the molecular formula C29H32N4O7 and a molecular weight of 548.60 g/mol. Its IUPAC name is 2-methoxyethyl (5Z)-2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (5Z)-2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
• PubChem CID: 123608502
• Molecular Formula: C29H32N4O7
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.23
• IUPAC Name: 2-methoxyethyl (5Z)-2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
• SMILES: COCCOC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\c1ccc(OCCN2CCOCC2)cc1C
• InChI: InChI=1S/C29H32N4O7/c1-19-16-21(38-13-10-33-8-11-37-12-9-33)5-6-23(19)32-28-25(29(35)39-15-14-36-2)26(34)24(40-28)17-20-18-31-27-22(20)4-3-7-30-27/h3-7,16-18,25H,8-15H2,1-2H3,(H,30,31)/b24-17-,32-28-
• InChIKey: QNQCOHIZVYRKSY-FXRIDHBISA-N
• XLogP: 3.06
• TPSA: 124.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (5Z)-2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?

The IUPAC name of 2-methoxyethyl (5Z)-2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate (CID 123608502) is 2-methoxyethyl (5Z)-2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate.

What is the SMILES notation for 2-methoxyethyl (5Z)-2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?

The canonical SMILES for 2-methoxyethyl (5Z)-2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate is COCCOC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\c1ccc(OCCN2CCOCC2)cc1C.

What is the InChIKey of 2-methoxyethyl (5Z)-2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?

The InChIKey is QNQCOHIZVYRKSY-FXRIDHBISA-N. The full InChI is InChI=1S/C29H32N4O7/c1-19-16-21(38-13-10-33-8-11-37-12-9-33)5-6-23(19)32-28-25(29(35)39-15-14-36-2)26(34)24(40-28)17-20-18-31-27-22(20)4-3-7-30-27/h3-7,16-18,25H,8-15H2,1-2H3,(H,30,31)/b24-17-,32-28-.

What are the key properties of 2-methoxyethyl (5Z)-2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?

2-methoxyethyl (5Z)-2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate has a molecular weight of 548.60 g/mol, XLogP of 3.06, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (5Z)-2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate is sourced from PubChem (CID 123608502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).