5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[(Z)-5-(pyridin-3-ylamino)pent-2-enimidoyl]imidazolidine-2,4-dione

C23H24N6O4 — CID 162101947

IUPAC5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[(Z)-5-(pyridin-3-ylamino)pent-2-enimidoyl]imidazolidine-2,4-dione
SMILES[H]/N=C(\C=C/CCNc1cccnc1)C1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O
InChIInChI=1S/C23H24N6O4/c1-33-17-8-7-15-13-29(20(30)18(15)11-17)14-23(21(31)27-22(32)28-23)19(24)6-2-3-10-26-16-5-4-9-25-12-16/h2,4-9,11-12,24,26H,3,10,13-14H2,1H3,(H2,27,28,31,32)/b6-2-,24-19+
InChIKeyZEZUTCKEKMUHTA-NWMMHHQXSA-N
MW448.48 g/mol
LogP1.70
Rot. Bonds9

About 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[(Z)-5-(pyridin-3-ylamino)pent-2-enimidoyl]imidazolidine-2,4-dione

5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[(Z)-5-(pyridin-3-ylamino)pent-2-enimidoyl]imidazolidine-2,4-dione (PubChem CID 162101947) has the molecular formula C23H24N6O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[(Z)-5-(pyridin-3-ylamino)pent-2-enimidoyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[(Z)-5-(pyridin-3-ylamino)pent-2-enimidoyl]imidazolidine-2,4-dione
PubChem CID162101947
Molecular FormulaC23H24N6O4
Molecular Weight448.48 g/mol
Exact Mass448.19
IUPAC Name5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[(Z)-5-(pyridin-3-ylamino)pent-2-enimidoyl]imidazolidine-2,4-dione
SMILES[H]/N=C(\C=C/CCNc1cccnc1)C1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O
InChIInChI=1S/C23H24N6O4/c1-33-17-8-7-15-13-29(20(30)18(15)11-17)14-23(21(31)27-22(32)28-23)19(24)6-2-3-10-26-16-5-4-9-25-12-16/h2,4-9,11-12,24,26H,3,10,13-14H2,1H3,(H2,27,28,31,32)/b6-2-,24-19+
InChIKeyZEZUTCKEKMUHTA-NWMMHHQXSA-N
XLogP1.70
TPSA136.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[(Z)-5-(pyridin-3-ylamino)pent-2-enimidoyl]imidazolidine-2,4-dione?
The IUPAC name of 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) is 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[(Z)-5-(pyridin-3-ylamino)pent-2-enimidoyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[(Z)-5-(pyridin-3-ylamino)pent-2-enimidoyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[(Z)-5-(pyridin-3-ylamino)pent-2-enimidoyl]imidazolidine-2,4-dione is [H]/N=C(\C=C/CCNc1cccnc1)C1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O.
What is the InChIKey of 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[(Z)-5-(pyridin-3-ylamino)pent-2-enimidoyl]imidazolidine-2,4-dione?
The InChIKey is ZEZUTCKEKMUHTA-NWMMHHQXSA-N. The full InChI is InChI=1S/C23H24N6O4/c1-33-17-8-7-15-13-29(20(30)18(15)11-17)14-23(21(31)27-22(32)28-23)19(24)6-2-3-10-26-16-5-4-9-25-12-16/h2,4-9,11-12,24,26H,3,10,13-14H2,1H3,(H2,27,28,31,32)/b6-2-,24-19+.
What are the key properties of 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[(Z)-5-(pyridin-3-ylamino)pent-2-enimidoyl]imidazolidine-2,4-dione?
5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[(Z)-5-(pyridin-3-ylamino)pent-2-enimidoyl]imidazolidine-2,4-dione has a molecular weight of 448.48 g/mol, XLogP of 1.70, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[(Z)-5-(pyridin-3-ylamino)pent-2-enimidoyl]imidazolidine-2,4-dione is sourced from PubChem (CID 162101947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).