propan-2-yl (5Z)-2-(dimethylhydrazinylidene)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate

C18H20N4O4 — CID 123442335

IUPACpropan-2-yl (5Z)-2-(dimethylhydrazinylidene)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
SMILESCC(C)OC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)OC1=NN(C)C
InChIInChI=1S/C18H20N4O4/c1-10(2)25-18(24)14-15(23)13(26-17(14)21-22(3)4)8-11-9-20-16-12(11)6-5-7-19-16/h5-10,14H,1-4H3,(H,19,20)/b13-8-,21-17?
InChIKeyQLNGJNFKYWNSAZ-DBXDWNGZSA-N
MW356.38 g/mol
LogP1.95
Rot. Bonds4

About propan-2-yl (5Z)-2-(dimethylhydrazinylidene)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate

propan-2-yl (5Z)-2-(dimethylhydrazinylidene)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate (PubChem CID 123442335) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is propan-2-yl (5Z)-2-(dimethylhydrazinylidene)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (5Z)-2-(dimethylhydrazinylidene)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
PubChem CID123442335
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Namepropan-2-yl (5Z)-2-(dimethylhydrazinylidene)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
SMILESCC(C)OC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)OC1=NN(C)C
InChIInChI=1S/C18H20N4O4/c1-10(2)25-18(24)14-15(23)13(26-17(14)21-22(3)4)8-11-9-20-16-12(11)6-5-7-19-16/h5-10,14H,1-4H3,(H,19,20)/b13-8-,21-17?
InChIKeyQLNGJNFKYWNSAZ-DBXDWNGZSA-N
XLogP1.95
TPSA96.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-methoxyphenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 123204057
ethyl (5Z)-2-(4-nitrophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 123475114
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-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-methyl-4-(pyridin-2-ylmethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 123680977
3-hydroxypropyl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 123783691
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-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 123808239
propan-2-yl (2R)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
CID 135396257
[(Z)-3-[methyl(propan-2-yl)amino]-3-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-1-en-2-yl] formate
CID 167169159
(2Z)-5-cyclopropylimino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
CID 123382085

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (5Z)-2-(dimethylhydrazinylidene)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The IUPAC name of propan-2-yl (5Z)-2-(dimethylhydrazinylidene)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate (CID 123442335) is propan-2-yl (5Z)-2-(dimethylhydrazinylidene)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate.
What is the SMILES notation for propan-2-yl (5Z)-2-(dimethylhydrazinylidene)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The canonical SMILES for propan-2-yl (5Z)-2-(dimethylhydrazinylidene)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate is CC(C)OC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)OC1=NN(C)C.
What is the InChIKey of propan-2-yl (5Z)-2-(dimethylhydrazinylidene)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The InChIKey is QLNGJNFKYWNSAZ-DBXDWNGZSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-10(2)25-18(24)14-15(23)13(26-17(14)21-22(3)4)8-11-9-20-16-12(11)6-5-7-19-16/h5-10,14H,1-4H3,(H,19,20)/b13-8-,21-17?.
What are the key properties of propan-2-yl (5Z)-2-(dimethylhydrazinylidene)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
propan-2-yl (5Z)-2-(dimethylhydrazinylidene)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate has a molecular weight of 356.38 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (5Z)-2-(dimethylhydrazinylidene)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate is sourced from PubChem (CID 123442335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).