(4E)-7-methoxy-2-(4-methoxyphenyl)-4-(morpholin-4-ylmethylidene)isoquinoline-1,3-dione

C22H22N2O5 — CID 99863968

IUPAC(4E)-7-methoxy-2-(4-methoxyphenyl)-4-(morpholin-4-ylmethylidene)isoquinoline-1,3-dione
SMILESCOc1ccc(N2C(=O)/C(=C/N3CCOCC3)c3ccc(OC)cc3C2=O)cc1
InChIInChI=1S/C22H22N2O5/c1-27-16-5-3-15(4-6-16)24-21(25)19-13-17(28-2)7-8-18(19)20(22(24)26)14-23-9-11-29-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b20-14+
InChIKeyKRGLSMXMPUDJLC-XSFVSMFZSA-N
MW394.43 g/mol
LogP2.56
Rot. Bonds4

About (4E)-7-methoxy-2-(4-methoxyphenyl)-4-(morpholin-4-ylmethylidene)isoquinoline-1,3-dione

(4E)-7-methoxy-2-(4-methoxyphenyl)-4-(morpholin-4-ylmethylidene)isoquinoline-1,3-dione (PubChem CID 99863968) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is (4E)-7-methoxy-2-(4-methoxyphenyl)-4-(morpholin-4-ylmethylidene)isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4E)-7-methoxy-2-(4-methoxyphenyl)-4-(morpholin-4-ylmethylidene)isoquinoline-1,3-dione
PubChem CID99863968
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name(4E)-7-methoxy-2-(4-methoxyphenyl)-4-(morpholin-4-ylmethylidene)isoquinoline-1,3-dione
SMILESCOc1ccc(N2C(=O)/C(=C/N3CCOCC3)c3ccc(OC)cc3C2=O)cc1
InChIInChI=1S/C22H22N2O5/c1-27-16-5-3-15(4-6-16)24-21(25)19-13-17(28-2)7-8-18(19)20(22(24)26)14-23-9-11-29-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b20-14+
InChIKeyKRGLSMXMPUDJLC-XSFVSMFZSA-N
XLogP2.56
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4E)-7-methoxy-2-(4-methoxyphenyl)-4-(morpholin-4-ylmethylidene)isoquinoline-1,3-dione with MolForge

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Related Compounds

7-methoxy-4-(morpholin-4-ylmethylidene)-2-phenylisoquinoline-1,3-dione
CID 4306547
(4E)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
CID 2459368
(3E)-5-methoxy-3-(morpholin-4-ylmethylidene)-1H-indol-2-one
CID 113196375
(4Z)-2-(4-methoxyphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methylidene]isoquinoline-1,3-dione
CID 2485513
(5E)-1-(3-methoxyphenyl)-5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73253710
2-[4-(dimethylamino)phenyl]-5-methoxyisoindole-1,3-dione
CID 25270868
2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione
CID 123891314
5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione
CID 68976074
5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione
CID 21024691
5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1338996
1-(4-methoxyphenyl)-3-morpholin-4-ylpyrrolidine-2,5-dione
CID 2732615
(4Z)-4-[(3-methoxyphenyl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
CID 9446982

Frequently Asked Questions

What is the IUPAC name of (4E)-7-methoxy-2-(4-methoxyphenyl)-4-(morpholin-4-ylmethylidene)isoquinoline-1,3-dione?
The IUPAC name of (4E)-7-methoxy-2-(4-methoxyphenyl)-4-(morpholin-4-ylmethylidene)isoquinoline-1,3-dione (CID 99863968) is (4E)-7-methoxy-2-(4-methoxyphenyl)-4-(morpholin-4-ylmethylidene)isoquinoline-1,3-dione.
What is the SMILES notation for (4E)-7-methoxy-2-(4-methoxyphenyl)-4-(morpholin-4-ylmethylidene)isoquinoline-1,3-dione?
The canonical SMILES for (4E)-7-methoxy-2-(4-methoxyphenyl)-4-(morpholin-4-ylmethylidene)isoquinoline-1,3-dione is COc1ccc(N2C(=O)/C(=C/N3CCOCC3)c3ccc(OC)cc3C2=O)cc1.
What is the InChIKey of (4E)-7-methoxy-2-(4-methoxyphenyl)-4-(morpholin-4-ylmethylidene)isoquinoline-1,3-dione?
The InChIKey is KRGLSMXMPUDJLC-XSFVSMFZSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-27-16-5-3-15(4-6-16)24-21(25)19-13-17(28-2)7-8-18(19)20(22(24)26)14-23-9-11-29-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b20-14+.
What are the key properties of (4E)-7-methoxy-2-(4-methoxyphenyl)-4-(morpholin-4-ylmethylidene)isoquinoline-1,3-dione?
(4E)-7-methoxy-2-(4-methoxyphenyl)-4-(morpholin-4-ylmethylidene)isoquinoline-1,3-dione has a molecular weight of 394.43 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-7-methoxy-2-(4-methoxyphenyl)-4-(morpholin-4-ylmethylidene)isoquinoline-1,3-dione is sourced from PubChem (CID 99863968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).