(3Z,5E)-5-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2-methylidenehepta-3,5-dienoic acid

C21H21N3O6 — CID 126748391

IUPAC(3Z,5E)-5-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2-methylidenehepta-3,5-dienoic acid
SMILESC=C(/C=C\C(=C/C)C1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O)C(=O)O
InChIInChI=1S/C21H21N3O6/c1-4-14(7-5-12(2)18(26)27)21(19(28)22-20(29)23-21)11-24-10-13-6-8-15(30-3)9-16(13)17(24)25/h4-9H,2,10-11H2,1,3H3,(H,26,27)(H2,22,23,28,29)/b7-5-,14-4+
InChIKeyYJHITRQGXJGSAX-HTIFBLFKSA-N
MW411.41 g/mol
LogP1.37
Rot. Bonds7

About (3Z,5E)-5-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2-methylidenehepta-3,5-dienoic acid

(3Z,5E)-5-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2-methylidenehepta-3,5-dienoic acid (PubChem CID 126748391) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is (3Z,5E)-5-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2-methylidenehepta-3,5-dienoic acid.

Molecular Properties

Compound Name(3Z,5E)-5-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2-methylidenehepta-3,5-dienoic acid
PubChem CID126748391
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name(3Z,5E)-5-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2-methylidenehepta-3,5-dienoic acid
SMILESC=C(/C=C\C(=C/C)C1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O)C(=O)O
InChIInChI=1S/C21H21N3O6/c1-4-14(7-5-12(2)18(26)27)21(19(28)22-20(29)23-21)11-24-10-13-6-8-15(30-3)9-16(13)17(24)25/h4-9H,2,10-11H2,1,3H3,(H,26,27)(H2,22,23,28,29)/b7-5-,14-4+
InChIKeyYJHITRQGXJGSAX-HTIFBLFKSA-N
XLogP1.37
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3Z,5E)-5-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2-methylidenehepta-3,5-dienoic acid with MolForge

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Related Compounds

5-ethyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 75224389
5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-phenylimidazolidine-2,4-dione
CID 46881522
ethane;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[(3E,5E)-6-[(E)-1-(propylideneamino)but-1-en-2-yl]oxyhepta-1,3,5-trien-3-yl]imidazolidine-2,4-dione
CID 143510353
5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid
CID 91364223
(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 143512854
5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 59216674
2-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide
CID 70314094
2-(hydroxymethyl)-6-methoxy-3H-isoindol-1-one
CID 70313346
5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[(Z)-5-(pyridin-3-ylamino)pent-2-enimidoyl]imidazolidine-2,4-dione
CID 162101947
5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(5-methyl-2-pyridinyl)imidazolidine-2,4-dione
CID 71176706
2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-methyl-N-pentylacetamide
CID 126748370
N-hexyl-2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 143512816

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2-methylidenehepta-3,5-dienoic acid?
The IUPAC name of (3Z,5E)-5-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2-methylidenehepta-3,5-dienoic acid (CID 126748391) is (3Z,5E)-5-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2-methylidenehepta-3,5-dienoic acid.
What is the SMILES notation for (3Z,5E)-5-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2-methylidenehepta-3,5-dienoic acid?
The canonical SMILES for (3Z,5E)-5-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2-methylidenehepta-3,5-dienoic acid is C=C(/C=C\C(=C/C)C1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O)C(=O)O.
What is the InChIKey of (3Z,5E)-5-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2-methylidenehepta-3,5-dienoic acid?
The InChIKey is YJHITRQGXJGSAX-HTIFBLFKSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-4-14(7-5-12(2)18(26)27)21(19(28)22-20(29)23-21)11-24-10-13-6-8-15(30-3)9-16(13)17(24)25/h4-9H,2,10-11H2,1,3H3,(H,26,27)(H2,22,23,28,29)/b7-5-,14-4+.
What are the key properties of (3Z,5E)-5-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2-methylidenehepta-3,5-dienoic acid?
(3Z,5E)-5-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2-methylidenehepta-3,5-dienoic acid has a molecular weight of 411.41 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2-methylidenehepta-3,5-dienoic acid is sourced from PubChem (CID 126748391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).