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

C20H22N4O6 — CID 123783691

IUPAC3-hydroxypropyl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
SMILESO=C(OCCCO)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\N1CCOCC1
InChIInChI=1S/C20H22N4O6/c25-7-2-8-29-20(27)16-17(26)15(30-19(16)23-24-5-9-28-10-6-24)11-13-12-22-18-14(13)3-1-4-21-18/h1,3-4,11-12,16,25H,2,5-10H2,(H,21,22)/b15-11-,23-19-
InChIKeyNQAMJWDPTVUTLF-IXFCOSITSA-N
MW414.42 g/mol
LogP0.69
Rot. Bonds6

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

3-hydroxypropyl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate (PubChem CID 123783691) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is 3-hydroxypropyl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate.

Molecular Properties

Compound Name3-hydroxypropyl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
PubChem CID123783691
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Name3-hydroxypropyl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
SMILESO=C(OCCCO)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\N1CCOCC1
InChIInChI=1S/C20H22N4O6/c25-7-2-8-29-20(27)16-17(26)15(30-19(16)23-24-5-9-28-10-6-24)11-13-12-22-18-14(13)3-1-4-21-18/h1,3-4,11-12,16,25H,2,5-10H2,(H,21,22)/b15-11-,23-19-
InChIKeyNQAMJWDPTVUTLF-IXFCOSITSA-N
XLogP0.69
TPSA126.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
ethyl (5Z)-2-(2-hydroxypropylimino)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 123378441
ethyl (5Z)-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 123899060
ethyl (5Z)-2-(2-methoxyphenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 123204057
ethyl (5Z)-2-[4-(2-hydroxyethylamino)-2-methylphenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 86766016
ethyl (5Z)-2-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 123808239
ethyl (5Z)-2-(4-nitrophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 123475114
propan-2-yl (5Z)-2-(dimethylhydrazinylidene)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 123442335
ethyl (5Z)-2-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 123680977
6-methoxy-7-(morpholin-4-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 71278641
(2Z)-5-cyclopropylimino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
CID 123382085
4-morpholin-4-yl-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]butanamide
CID 166389608

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The IUPAC name of 3-hydroxypropyl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate (CID 123783691) is 3-hydroxypropyl (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 3-hydroxypropyl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The canonical SMILES for 3-hydroxypropyl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate is O=C(OCCCO)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\N1CCOCC1.
What is the InChIKey of 3-hydroxypropyl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The InChIKey is NQAMJWDPTVUTLF-IXFCOSITSA-N. The full InChI is InChI=1S/C20H22N4O6/c25-7-2-8-29-20(27)16-17(26)15(30-19(16)23-24-5-9-28-10-6-24)11-13-12-22-18-14(13)3-1-4-21-18/h1,3-4,11-12,16,25H,2,5-10H2,(H,21,22)/b15-11-,23-19-.
What are the key properties of 3-hydroxypropyl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
3-hydroxypropyl (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 414.42 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl (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 123783691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).