(2Z)-5-[(2,6-dimethyl-3-pyridinyl)imino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one

C19H16N4O2 — CID 123525534

IUPAC(2Z)-5-[(2,6-dimethyl-3-pyridinyl)imino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
SMILESCc1ccc(/N=C2\CC(=O)/C(=C/c3c[nH]c4ncccc34)O2)c(C)n1
InChIInChI=1S/C19H16N4O2/c1-11-5-6-15(12(2)22-11)23-18-9-16(24)17(25-18)8-13-10-21-19-14(13)4-3-7-20-19/h3-8,10H,9H2,1-2H3,(H,20,21)/b17-8-,23-18+
InChIKeyTXBVZWRENQHPPO-PTHIOARXSA-N
MW332.36 g/mol
LogP3.64
Rot. Bonds2

About (2Z)-5-[(2,6-dimethyl-3-pyridinyl)imino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one

(2Z)-5-[(2,6-dimethyl-3-pyridinyl)imino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one (PubChem CID 123525534) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is (2Z)-5-[(2,6-dimethyl-3-pyridinyl)imino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one.

Molecular Properties

Compound Name(2Z)-5-[(2,6-dimethyl-3-pyridinyl)imino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
PubChem CID123525534
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name(2Z)-5-[(2,6-dimethyl-3-pyridinyl)imino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
SMILESCc1ccc(/N=C2\CC(=O)/C(=C/c3c[nH]c4ncccc34)O2)c(C)n1
InChIInChI=1S/C19H16N4O2/c1-11-5-6-15(12(2)22-11)23-18-9-16(24)17(25-18)8-13-10-21-19-14(13)4-3-7-20-19/h3-8,10H,9H2,1-2H3,(H,20,21)/b17-8-,23-18+
InChIKeyTXBVZWRENQHPPO-PTHIOARXSA-N
XLogP3.64
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-5-cyclopropylimino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
CID 123382085
(2Z)-5-[(3-methylthiophen-2-yl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
CID 86766024
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-(2-methoxyphenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 123204057
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
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
3-[(Z)-(2,3-dimethyl-4H-imidazol-5-ylidene)methyl]-1H-pyrrolo[2,3-b]pyridine
CID 141200880
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-hydroxypropylimino)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 123378441
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
4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1,2-benzoxazin-3-one
CID 142655644

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-[(2,6-dimethyl-3-pyridinyl)imino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one?
The IUPAC name of (2Z)-5-[(2,6-dimethyl-3-pyridinyl)imino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one (CID 123525534) is (2Z)-5-[(2,6-dimethyl-3-pyridinyl)imino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one.
What is the SMILES notation for (2Z)-5-[(2,6-dimethyl-3-pyridinyl)imino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one?
The canonical SMILES for (2Z)-5-[(2,6-dimethyl-3-pyridinyl)imino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one is Cc1ccc(/N=C2\CC(=O)/C(=C/c3c[nH]c4ncccc34)O2)c(C)n1.
What is the InChIKey of (2Z)-5-[(2,6-dimethyl-3-pyridinyl)imino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one?
The InChIKey is TXBVZWRENQHPPO-PTHIOARXSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-11-5-6-15(12(2)22-11)23-18-9-16(24)17(25-18)8-13-10-21-19-14(13)4-3-7-20-19/h3-8,10H,9H2,1-2H3,(H,20,21)/b17-8-,23-18+.
What are the key properties of (2Z)-5-[(2,6-dimethyl-3-pyridinyl)imino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one?
(2Z)-5-[(2,6-dimethyl-3-pyridinyl)imino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one has a molecular weight of 332.36 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-[(2,6-dimethyl-3-pyridinyl)imino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one is sourced from PubChem (CID 123525534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).