2-ethyl-6-methoxy-3H-isoindol-1-one;5-[5-[(Z)-3-methylimino-4-[1-(2-methylpropyl)pyrazol-4-yl]but-1-enyl]furan-2-yl]imidazolidine-2,4-dione

C30H36N6O5 — CID 143989882

IUPAC2-ethyl-6-methoxy-3H-isoindol-1-one;5-[5-[(Z)-3-methylimino-4-[1-(2-methylpropyl)pyrazol-4-yl]but-1-enyl]furan-2-yl]imidazolidine-2,4-dione
SMILESC/N=C(/C=C\c1ccc(C2NC(=O)NC2=O)o1)Cc1cnn(CC(C)C)c1.CCN1Cc2ccc(OC)cc2C1=O
InChIInChI=1S/C19H23N5O3.C11H13NO2/c1-12(2)10-24-11-13(9-21-24)8-14(20-3)4-5-15-6-7-16(27-15)17-18(25)23-19(26)22-17;1-3-12-7-8-4-5-9(14-2)6-10(8)11(12)13/h4-7,9,11-12,17H,8,10H2,1-3H3,(H2,22,23,25,26);4-6H,3,7H2,1-2H3/b5-4-,20-14-;
InChIKeySYYDUQHGSLHNHA-CTMNPPJJSA-N
MW560.66 g/mol
LogP4.01
Rot. Bonds9

About 2-ethyl-6-methoxy-3H-isoindol-1-one;5-[5-[(Z)-3-methylimino-4-[1-(2-methylpropyl)pyrazol-4-yl]but-1-enyl]furan-2-yl]imidazolidine-2,4-dione

2-ethyl-6-methoxy-3H-isoindol-1-one;5-[5-[(Z)-3-methylimino-4-[1-(2-methylpropyl)pyrazol-4-yl]but-1-enyl]furan-2-yl]imidazolidine-2,4-dione (PubChem CID 143989882) has the molecular formula C30H36N6O5 and a molecular weight of 560.66 g/mol. Its IUPAC name is 2-ethyl-6-methoxy-3H-isoindol-1-one;5-[5-[(Z)-3-methylimino-4-[1-(2-methylpropyl)pyrazol-4-yl]but-1-enyl]furan-2-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name2-ethyl-6-methoxy-3H-isoindol-1-one;5-[5-[(Z)-3-methylimino-4-[1-(2-methylpropyl)pyrazol-4-yl]but-1-enyl]furan-2-yl]imidazolidine-2,4-dione
PubChem CID143989882
Molecular FormulaC30H36N6O5
Molecular Weight560.66 g/mol
Exact Mass560.27
IUPAC Name2-ethyl-6-methoxy-3H-isoindol-1-one;5-[5-[(Z)-3-methylimino-4-[1-(2-methylpropyl)pyrazol-4-yl]but-1-enyl]furan-2-yl]imidazolidine-2,4-dione
SMILESC/N=C(/C=C\c1ccc(C2NC(=O)NC2=O)o1)Cc1cnn(CC(C)C)c1.CCN1Cc2ccc(OC)cc2C1=O
InChIInChI=1S/C19H23N5O3.C11H13NO2/c1-12(2)10-24-11-13(9-21-24)8-14(20-3)4-5-15-6-7-16(27-15)17-18(25)23-19(26)22-17;1-3-12-7-8-4-5-9(14-2)6-10(8)11(12)13/h4-7,9,11-12,17H,8,10H2,1-3H3,(H2,22,23,25,26);4-6H,3,7H2,1-2H3/b5-4-,20-14-;
InChIKeySYYDUQHGSLHNHA-CTMNPPJJSA-N
XLogP4.01
TPSA131.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dioxoimidazolidin-4-yl)-N,N-dimethyl-6,7-dihydro-4H-furo[3,2-c]pyridine-5-carboxamide;2-ethyl-6-methoxy-3H-isoindol-1-one
CID 143990548
(Z)-3-[5-(2,5-dioxoimidazolidin-4-yl)furan-2-yl]-N'-[5-(1H-pyrazol-4-yl)-2-pyridinyl]prop-2-enimidamide;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one
CID 143990085
5-[5-[(Z)-3-(3,5-dimethylpiperazin-1-yl)-3-methyliminoprop-1-enyl]furan-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 143989779
5-[5-[(Z)-3-methylimino-3-pyrazol-1-ylprop-1-enyl]furan-2-yl]imidazolidine-2,4-dione
CID 143989957
2-(hydroxymethyl)-6-methoxy-3H-isoindol-1-one
CID 70313346
1-[2-(2,5-dioxoimidazolidin-4-yl)furo[3,2-b]pyridin-5-yl]-3-ethylurea;6-methoxy-2-methyl-3H-isoindol-1-one
CID 143989988
4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 118161020
5-[5-(6-amino-3-pyridinyl)-6-fluoro-1-benzofuran-2-yl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one
CID 143989398
ethane;5-[6-(1-methoxyethenyl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one
CID 143990138
5-[6-[(4-ethylpiperazin-1-yl)-(hydroxyamino)methyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one
CID 143989476
(5S)-5-[6-(2,5-dioxoimidazolidin-4-yl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 24889016
(5R)-5-[(5-but-2-ynoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-but-2-ynoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(1-methylpyrazol-4-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-ethoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(1-methylpyrazol-4-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]imidazolidine-2,4-dione
CID 161123701

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-methoxy-3H-isoindol-1-one;5-[5-[(Z)-3-methylimino-4-[1-(2-methylpropyl)pyrazol-4-yl]but-1-enyl]furan-2-yl]imidazolidine-2,4-dione?
The IUPAC name of 2-ethyl-6-methoxy-3H-isoindol-1-one;5-[5-[(Z)-3-methylimino-4-[1-(2-methylpropyl)pyrazol-4-yl]but-1-enyl]furan-2-yl]imidazolidine-2,4-dione (CID 143989882) is 2-ethyl-6-methoxy-3H-isoindol-1-one;5-[5-[(Z)-3-methylimino-4-[1-(2-methylpropyl)pyrazol-4-yl]but-1-enyl]furan-2-yl]imidazolidine-2,4-dione.
What is the SMILES notation for 2-ethyl-6-methoxy-3H-isoindol-1-one;5-[5-[(Z)-3-methylimino-4-[1-(2-methylpropyl)pyrazol-4-yl]but-1-enyl]furan-2-yl]imidazolidine-2,4-dione?
The canonical SMILES for 2-ethyl-6-methoxy-3H-isoindol-1-one;5-[5-[(Z)-3-methylimino-4-[1-(2-methylpropyl)pyrazol-4-yl]but-1-enyl]furan-2-yl]imidazolidine-2,4-dione is C/N=C(/C=C\c1ccc(C2NC(=O)NC2=O)o1)Cc1cnn(CC(C)C)c1.CCN1Cc2ccc(OC)cc2C1=O.
What is the InChIKey of 2-ethyl-6-methoxy-3H-isoindol-1-one;5-[5-[(Z)-3-methylimino-4-[1-(2-methylpropyl)pyrazol-4-yl]but-1-enyl]furan-2-yl]imidazolidine-2,4-dione?
The InChIKey is SYYDUQHGSLHNHA-CTMNPPJJSA-N. The full InChI is InChI=1S/C19H23N5O3.C11H13NO2/c1-12(2)10-24-11-13(9-21-24)8-14(20-3)4-5-15-6-7-16(27-15)17-18(25)23-19(26)22-17;1-3-12-7-8-4-5-9(14-2)6-10(8)11(12)13/h4-7,9,11-12,17H,8,10H2,1-3H3,(H2,22,23,25,26);4-6H,3,7H2,1-2H3/b5-4-,20-14-;.
What are the key properties of 2-ethyl-6-methoxy-3H-isoindol-1-one;5-[5-[(Z)-3-methylimino-4-[1-(2-methylpropyl)pyrazol-4-yl]but-1-enyl]furan-2-yl]imidazolidine-2,4-dione?
2-ethyl-6-methoxy-3H-isoindol-1-one;5-[5-[(Z)-3-methylimino-4-[1-(2-methylpropyl)pyrazol-4-yl]but-1-enyl]furan-2-yl]imidazolidine-2,4-dione has a molecular weight of 560.66 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-methoxy-3H-isoindol-1-one;5-[5-[(Z)-3-methylimino-4-[1-(2-methylpropyl)pyrazol-4-yl]but-1-enyl]furan-2-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 143989882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).