ethyl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate

C19H20N4O5 — CID 86766018

IUPACethyl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
SMILESCCOC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\N1CCOCC1
InChIInChI=1S/C19H20N4O5/c1-2-27-19(25)15-16(24)14(28-18(15)22-23-6-8-26-9-7-23)10-12-11-21-17-13(12)4-3-5-20-17/h3-5,10-11,15H,2,6-9H2,1H3,(H,20,21)/b14-10-,22-18-
InChIKeyQLDWWBZKNUMKIN-DDJYZJNBSA-N
MW384.39 g/mol
LogP1.33
Rot. Bonds4

About ethyl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate

ethyl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate (PubChem CID 86766018) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is ethyl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
PubChem CID86766018
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Nameethyl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
SMILESCCOC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\N1CCOCC1
InChIInChI=1S/C19H20N4O5/c1-2-27-19(25)15-16(24)14(28-18(15)22-23-6-8-26-9-7-23)10-12-11-21-17-13(12)4-3-5-20-17/h3-5,10-11,15H,2,6-9H2,1H3,(H,20,21)/b14-10-,22-18-
InChIKeyQLDWWBZKNUMKIN-DDJYZJNBSA-N
XLogP1.33
TPSA106.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The IUPAC name of ethyl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate (CID 86766018) is ethyl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate.
What is the SMILES notation for ethyl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The canonical SMILES for ethyl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate is CCOC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\N1CCOCC1.
What is the InChIKey of ethyl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The InChIKey is QLDWWBZKNUMKIN-DDJYZJNBSA-N. The full InChI is InChI=1S/C19H20N4O5/c1-2-27-19(25)15-16(24)14(28-18(15)22-23-6-8-26-9-7-23)10-12-11-21-17-13(12)4-3-5-20-17/h3-5,10-11,15H,2,6-9H2,1H3,(H,20,21)/b14-10-,22-18-.
What are the key properties of ethyl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
ethyl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate has a molecular weight of 384.39 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate is sourced from PubChem (CID 86766018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).