(4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione

C27H27N3O5 — CID 18828126

IUPAC(4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1ccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)C3c3ccncc3)ccc2c1
InChIInChI=1S/C27H27N3O5/c1-34-22-5-4-19-16-21(3-2-20(19)17-22)25(31)23-24(18-6-8-28-9-7-18)30(27(33)26(23)32)11-10-29-12-14-35-15-13-29/h2-9,16-17,24,31H,10-15H2,1H3/b25-23+
InChIKeyDAAZACQMCMZFSF-WJTDDFOZSA-N
MW473.53 g/mol
LogP3.00
Rot. Bonds6

About (4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione

(4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 18828126) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID18828126
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name(4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1ccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)C3c3ccncc3)ccc2c1
InChIInChI=1S/C27H27N3O5/c1-34-22-5-4-19-16-21(3-2-20(19)17-22)25(31)23-24(18-6-8-28-9-7-18)30(27(33)26(23)32)11-10-29-12-14-35-15-13-29/h2-9,16-17,24,31H,10-15H2,1H3/b25-23+
InChIKeyDAAZACQMCMZFSF-WJTDDFOZSA-N
XLogP3.00
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 18828136
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 6154050
(5R)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1082098
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 1283649
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1155568
(4E,5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 98344056
(4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 98344058
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 1496410
(4Z)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6040969
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 6121463
(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28560216
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 6398917

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 18828126) is (4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is COc1ccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)C3c3ccncc3)ccc2c1.
What is the InChIKey of (4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is DAAZACQMCMZFSF-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-34-22-5-4-19-16-21(3-2-20(19)17-22)25(31)23-24(18-6-8-28-9-7-18)30(27(33)26(23)32)11-10-29-12-14-35-15-13-29/h2-9,16-17,24,31H,10-15H2,1H3/b25-23+.
What are the key properties of (4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 473.53 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 18828126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).