6-methoxy-2-methyl-3H-isoindol-1-one;5-[(3Z,5Z)-3-[1-(1,3,5-trimethylpyrazol-4-yl)ethenyl]hepta-3,5-dien-1-ynyl]imidazolidine-2,4-dione

C28H31N5O4 — CID 143990866

About 6-methoxy-2-methyl-3H-isoindol-1-one;5-[(3Z,5Z)-3-[1-(1,3,5-trimethylpyrazol-4-yl)ethenyl]hepta-3,5-dien-1-ynyl]imidazolidine-2,4-dione

6-methoxy-2-methyl-3H-isoindol-1-one;5-[(3Z,5Z)-3-[1-(1,3,5-trimethylpyrazol-4-yl)ethenyl]hepta-3,5-dien-1-ynyl]imidazolidine-2,4-dione (PubChem CID 143990866) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is 6-methoxy-2-methyl-3H-isoindol-1-one;5-[(3Z,5Z)-3-[1-(1,3,5-trimethylpyrazol-4-yl)ethenyl]hepta-3,5-dien-1-ynyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 6-methoxy-2-methyl-3H-isoindol-1-one;5-[(3Z,5Z)-3-[1-(1,3,5-trimethylpyrazol-4-yl)ethenyl]hepta-3,5-dien-1-ynyl]imidazolidine-2,4-dione
• PubChem CID: 143990866
• Molecular Formula: C28H31N5O4
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.24
• IUPAC Name: 6-methoxy-2-methyl-3H-isoindol-1-one;5-[(3Z,5Z)-3-[1-(1,3,5-trimethylpyrazol-4-yl)ethenyl]hepta-3,5-dien-1-ynyl]imidazolidine-2,4-dione
• SMILES: C=C(/C(C#CC1NC(=O)NC1=O)=C\C=C/C)c1c(C)nn(C)c1C.COc1ccc2c(c1)C(=O)N(C)C2
• InChI: InChI=1S/C18H20N4O2.C10H11NO2/c1-6-7-8-14(9-10-15-17(23)20-18(24)19-15)11(2)16-12(3)21-22(5)13(16)4;1-11-6-7-3-4-8(13-2)5-9(7)10(11)12/h6-8,15H,2H2,1,3-5H3,(H2,19,20,23,24);3-5H,6H2,1-2H3/b7-6-,14-8-
• InChIKey: VZTMDXIXBHQESL-REDQGZETSA-N
• XLogP: 3.04
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-methyl-3H-isoindol-1-one;5-[(3Z,5Z)-3-[1-(1,3,5-trimethylpyrazol-4-yl)ethenyl]hepta-3,5-dien-1-ynyl]imidazolidine-2,4-dione?

The IUPAC name of 6-methoxy-2-methyl-3H-isoindol-1-one;5-[(3Z,5Z)-3-[1-(1,3,5-trimethylpyrazol-4-yl)ethenyl]hepta-3,5-dien-1-ynyl]imidazolidine-2,4-dione (CID 143990866) is 6-methoxy-2-methyl-3H-isoindol-1-one;5-[(3Z,5Z)-3-[1-(1,3,5-trimethylpyrazol-4-yl)ethenyl]hepta-3,5-dien-1-ynyl]imidazolidine-2,4-dione.

What is the SMILES notation for 6-methoxy-2-methyl-3H-isoindol-1-one;5-[(3Z,5Z)-3-[1-(1,3,5-trimethylpyrazol-4-yl)ethenyl]hepta-3,5-dien-1-ynyl]imidazolidine-2,4-dione?

The canonical SMILES for 6-methoxy-2-methyl-3H-isoindol-1-one;5-[(3Z,5Z)-3-[1-(1,3,5-trimethylpyrazol-4-yl)ethenyl]hepta-3,5-dien-1-ynyl]imidazolidine-2,4-dione is C=C(/C(C#CC1NC(=O)NC1=O)=C\C=C/C)c1c(C)nn(C)c1C.COc1ccc2c(c1)C(=O)N(C)C2.

What is the InChIKey of 6-methoxy-2-methyl-3H-isoindol-1-one;5-[(3Z,5Z)-3-[1-(1,3,5-trimethylpyrazol-4-yl)ethenyl]hepta-3,5-dien-1-ynyl]imidazolidine-2,4-dione?

The InChIKey is VZTMDXIXBHQESL-REDQGZETSA-N. The full InChI is InChI=1S/C18H20N4O2.C10H11NO2/c1-6-7-8-14(9-10-15-17(23)20-18(24)19-15)11(2)16-12(3)21-22(5)13(16)4;1-11-6-7-3-4-8(13-2)5-9(7)10(11)12/h6-8,15H,2H2,1,3-5H3,(H2,19,20,23,24);3-5H,6H2,1-2H3/b7-6-,14-8-;.

What are the key properties of 6-methoxy-2-methyl-3H-isoindol-1-one;5-[(3Z,5Z)-3-[1-(1,3,5-trimethylpyrazol-4-yl)ethenyl]hepta-3,5-dien-1-ynyl]imidazolidine-2,4-dione?

6-methoxy-2-methyl-3H-isoindol-1-one;5-[(3Z,5Z)-3-[1-(1,3,5-trimethylpyrazol-4-yl)ethenyl]hepta-3,5-dien-1-ynyl]imidazolidine-2,4-dione has a molecular weight of 501.59 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-2-methyl-3H-isoindol-1-one;5-[(3Z,5Z)-3-[1-(1,3,5-trimethylpyrazol-4-yl)ethenyl]hepta-3,5-dien-1-ynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 143990866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).