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

C30H34N6O4 — CID 77399632

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

5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(4-propan-2-yl-1,4-diazepane-1-carboximidoyl)phenyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 77399632) has the molecular formula C30H34N6O4 and a molecular weight of 542.64 g/mol. Its IUPAC name is 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(4-propan-2-yl-1,4-diazepane-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-propan-2-yl-1,4-diazepane-1-carboximidoyl)phenyl]ethynyl]imidazolidine-2,4-dione
• PubChem CID: 77399632
• Molecular Formula: C30H34N6O4
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.26
• IUPAC Name: 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(4-propan-2-yl-1,4-diazepane-1-carboximidoyl)phenyl]ethynyl]imidazolidine-2,4-dione
• SMILES: [H]/N=C(/c1ccc(C#CC2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)cc1)N1CCCN(C(C)C)CC1
• InChI: InChI=1S/C30H34N6O4/c1-20(2)34-13-4-14-35(16-15-34)26(31)22-7-5-21(6-8-22)11-12-30(28(38)32-29(39)33-30)19-36-18-23-9-10-24(40-3)17-25(23)27(36)37/h5-10,17,20,31H,4,13-16,18-19H2,1-3H3,(H2,32,33,38,39)/b31-26-
• InChIKey: GAVFCAVICIKQND-ZXPTYKNPSA-N
• XLogP: 2.02
• TPSA: 118.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	2.02
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-propan-2-yl-1,4-diazepane-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-propan-2-yl-1,4-diazepane-1-carboximidoyl)phenyl]ethynyl]imidazolidine-2,4-dione (CID 77399632) is 5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(4-propan-2-yl-1,4-diazepane-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-propan-2-yl-1,4-diazepane-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-propan-2-yl-1,4-diazepane-1-carboximidoyl)phenyl]ethynyl]imidazolidine-2,4-dione is [H]/N=C(/c1ccc(C#CC2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)cc1)N1CCCN(C(C)C)CC1.

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

The InChIKey is GAVFCAVICIKQND-ZXPTYKNPSA-N. The full InChI is InChI=1S/C30H34N6O4/c1-20(2)34-13-4-14-35(16-15-34)26(31)22-7-5-21(6-8-22)11-12-30(28(38)32-29(39)33-30)19-36-18-23-9-10-24(40-3)17-25(23)27(36)37/h5-10,17,20,31H,4,13-16,18-19H2,1-3H3,(H2,32,33,38,39)/b31-26-.

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

5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(4-propan-2-yl-1,4-diazepane-1-carboximidoyl)phenyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 542.64 g/mol, XLogP of 2.02, 5 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-propan-2-yl-1,4-diazepane-1-carboximidoyl)phenyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 77399632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).