(5R)-5-[2-[4-[(E)-N-methoxy-C-morpholin-4-ylcarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C27H27N5O6 — CID 122196612

About (5R)-5-[2-[4-[(E)-N-methoxy-C-morpholin-4-ylcarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

(5R)-5-[2-[4-[(E)-N-methoxy-C-morpholin-4-ylcarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 122196612) has the molecular formula C27H27N5O6 and a molecular weight of 517.54 g/mol. Its IUPAC name is (5R)-5-[2-[4-[(E)-N-methoxy-C-morpholin-4-ylcarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[2-[4-[(E)-N-methoxy-C-morpholin-4-ylcarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 122196612
• Molecular Formula: C27H27N5O6
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.20
• IUPAC Name: (5R)-5-[2-[4-[(E)-N-methoxy-C-morpholin-4-ylcarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• SMILES: CO/N=C(\c1ccc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)cc1)N1CCOCC1
• InChI: InChI=1S/C27H27N5O6/c1-36-21-8-7-20-16-32(24(33)22(20)15-21)17-27(25(34)28-26(35)29-27)10-9-18-3-5-19(6-4-18)23(30-37-2)31-11-13-38-14-12-31/h3-8,15H,11-14,16-17H2,1-2H3,(H2,28,29,34,35)/b30-23+/t27-/m1/s1
• InChIKey: OXTWJLIPMPPOKM-XIYZBIRNSA-N
• XLogP: 0.92
• TPSA: 121.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-[4-[(E)-N-methoxy-C-morpholin-4-ylcarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[2-[4-[(E)-N-methoxy-C-morpholin-4-ylcarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 122196612) is (5R)-5-[2-[4-[(E)-N-methoxy-C-morpholin-4-ylcarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[2-[4-[(E)-N-methoxy-C-morpholin-4-ylcarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[2-[4-[(E)-N-methoxy-C-morpholin-4-ylcarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is CO/N=C(\c1ccc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)cc1)N1CCOCC1.

What is the InChIKey of (5R)-5-[2-[4-[(E)-N-methoxy-C-morpholin-4-ylcarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is OXTWJLIPMPPOKM-XIYZBIRNSA-N. The full InChI is InChI=1S/C27H27N5O6/c1-36-21-8-7-20-16-32(24(33)22(20)15-21)17-27(25(34)28-26(35)29-27)10-9-18-3-5-19(6-4-18)23(30-37-2)31-11-13-38-14-12-31/h3-8,15H,11-14,16-17H2,1-2H3,(H2,28,29,34,35)/b30-23+/t27-/m1/s1.

What are the key properties of (5R)-5-[2-[4-[(E)-N-methoxy-C-morpholin-4-ylcarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

(5R)-5-[2-[4-[(E)-N-methoxy-C-morpholin-4-ylcarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 517.54 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-[4-[(E)-N-methoxy-C-morpholin-4-ylcarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 122196612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).