5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(4-oxopiperidine-1-carboximidoyl)phenyl]ethynyl]imidazolidine-2,4-dione

C27H25N5O5 — CID 90811465

About 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(4-oxopiperidine-1-carboximidoyl)phenyl]ethynyl]imidazolidine-2,4-dione

5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(4-oxopiperidine-1-carboximidoyl)phenyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 90811465) has the molecular formula C27H25N5O5 and a molecular weight of 499.53 g/mol. Its IUPAC name is 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(4-oxopiperidine-1-carboximidoyl)phenyl]ethynyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(4-oxopiperidine-1-carboximidoyl)phenyl]ethynyl]imidazolidine-2,4-dione
• PubChem CID: 90811465
• Molecular Formula: C27H25N5O5
• Molecular Weight: 499.53 g/mol
• Exact Mass: 499.19
• IUPAC Name: 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(4-oxopiperidine-1-carboximidoyl)phenyl]ethynyl]imidazolidine-2,4-dione
• SMILES: [H]/N=C(/c1ccc(C#CC2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)cc1)N1CCC(=O)CC1
• InChI: InChI=1S/C27H25N5O5/c1-37-21-7-6-19-15-32(24(34)22(19)14-21)16-27(25(35)29-26(36)30-27)11-8-17-2-4-18(5-3-17)23(28)31-12-9-20(33)10-13-31/h2-7,14,28H,9-10,12-13,15-16H2,1H3,(H2,29,30,35,36)/b28-23-
• InChIKey: JOYNUVBACJNGNY-NFFVHWSESA-N
• XLogP: 1.27
• TPSA: 131.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.53
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(4-oxopiperidine-1-carboximidoyl)phenyl]ethynyl]imidazolidine-2,4-dione?

The IUPAC name of 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(4-oxopiperidine-1-carboximidoyl)phenyl]ethynyl]imidazolidine-2,4-dione (CID 90811465) is 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(4-oxopiperidine-1-carboximidoyl)phenyl]ethynyl]imidazolidine-2,4-dione.

What is the SMILES notation for 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(4-oxopiperidine-1-carboximidoyl)phenyl]ethynyl]imidazolidine-2,4-dione?

The canonical SMILES for 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(4-oxopiperidine-1-carboximidoyl)phenyl]ethynyl]imidazolidine-2,4-dione is [H]/N=C(/c1ccc(C#CC2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)cc1)N1CCC(=O)CC1.

What is the InChIKey of 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(4-oxopiperidine-1-carboximidoyl)phenyl]ethynyl]imidazolidine-2,4-dione?

The InChIKey is JOYNUVBACJNGNY-NFFVHWSESA-N. The full InChI is InChI=1S/C27H25N5O5/c1-37-21-7-6-19-15-32(24(34)22(19)14-21)16-27(25(35)29-26(36)30-27)11-8-17-2-4-18(5-3-17)23(28)31-12-9-20(33)10-13-31/h2-7,14,28H,9-10,12-13,15-16H2,1H3,(H2,29,30,35,36)/b28-23-.

What are the key properties of 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(4-oxopiperidine-1-carboximidoyl)phenyl]ethynyl]imidazolidine-2,4-dione?

5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(4-oxopiperidine-1-carboximidoyl)phenyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 499.53 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 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-[2-[4-(4-oxopiperidine-1-carboximidoyl)phenyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 90811465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).