5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyridin-4-yloxycyclohepta-1,3,6-trien-1-yl)imidazolidine-2,4-dione

C25H22N4O5 — CID 143510571

About 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyridin-4-yloxycyclohepta-1,3,6-trien-1-yl)imidazolidine-2,4-dione

5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyridin-4-yloxycyclohepta-1,3,6-trien-1-yl)imidazolidine-2,4-dione (PubChem CID 143510571) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyridin-4-yloxycyclohepta-1,3,6-trien-1-yl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyridin-4-yloxycyclohepta-1,3,6-trien-1-yl)imidazolidine-2,4-dione
• PubChem CID: 143510571
• Molecular Formula: C25H22N4O5
• Molecular Weight: 458.47 g/mol
• Exact Mass: 458.16
• IUPAC Name: 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyridin-4-yloxycyclohepta-1,3,6-trien-1-yl)imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(CC1(C3=CC=C(Oc4ccncc4)CC=C3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C25H22N4O5/c1-33-20-7-5-16-14-29(22(30)21(16)13-20)15-25(23(31)27-24(32)28-25)17-3-2-4-18(8-6-17)34-19-9-11-26-12-10-19/h2-3,5-13H,4,14-15H2,1H3,(H2,27,28,31,32)
• InChIKey: WYOUGZRHGJCYDW-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyridin-4-yloxycyclohepta-1,3,6-trien-1-yl)imidazolidine-2,4-dione?

The IUPAC name of 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyridin-4-yloxycyclohepta-1,3,6-trien-1-yl)imidazolidine-2,4-dione (CID 143510571) is 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyridin-4-yloxycyclohepta-1,3,6-trien-1-yl)imidazolidine-2,4-dione.

What is the SMILES notation for 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyridin-4-yloxycyclohepta-1,3,6-trien-1-yl)imidazolidine-2,4-dione?

The canonical SMILES for 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyridin-4-yloxycyclohepta-1,3,6-trien-1-yl)imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(CC1(C3=CC=C(Oc4ccncc4)CC=C3)NC(=O)NC1=O)C2.

What is the InChIKey of 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyridin-4-yloxycyclohepta-1,3,6-trien-1-yl)imidazolidine-2,4-dione?

The InChIKey is WYOUGZRHGJCYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-33-20-7-5-16-14-29(22(30)21(16)13-20)15-25(23(31)27-24(32)28-25)17-3-2-4-18(8-6-17)34-19-9-11-26-12-10-19/h2-3,5-13H,4,14-15H2,1H3,(H2,27,28,31,32).

What are the key properties of 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyridin-4-yloxycyclohepta-1,3,6-trien-1-yl)imidazolidine-2,4-dione?

5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyridin-4-yloxycyclohepta-1,3,6-trien-1-yl)imidazolidine-2,4-dione has a molecular weight of 458.47 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyridin-4-yloxycyclohepta-1,3,6-trien-1-yl)imidazolidine-2,4-dione is sourced from PubChem (CID 143510571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).