(5R)-5-[2-[4-[2-(4-ethylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C32H33FN6O6 — CID 46200725

About (5R)-5-[2-[4-[2-(4-ethylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

(5R)-5-[2-[4-[2-(4-ethylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 46200725) has the molecular formula C32H33FN6O6 and a molecular weight of 616.65 g/mol. Its IUPAC name is (5R)-5-[2-[4-[2-(4-ethylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[2-[4-[2-(4-ethylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 46200725
• Molecular Formula: C32H33FN6O6
• Molecular Weight: 616.65 g/mol
• Exact Mass: 616.24
• IUPAC Name: (5R)-5-[2-[4-[2-(4-ethylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• SMILES: CCN1CCN(C(=O)C2CCC(=O)N2c2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cc2)CC1
• InChI: InChI=1S/C32H33FN6O6/c1-3-36-14-16-37(17-15-36)28(41)23-9-11-25(40)39(23)22-7-4-20(5-8-22)12-13-32(30(43)34-31(44)35-32)19-38-18-21-6-10-24(45-2)27(33)26(21)29(38)42/h4-8,10,23H,3,9,11,14-19H2,1-2H3,(H2,34,35,43,44)/t23?,32-/m1/s1
• InChIKey: HPEOJGLCIZIGJQ-CXMIBLNGSA-N
• XLogP: 1.08
• TPSA: 131.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.65
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5R)-5-[2-[4-[2-(4-ethylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 46200725) is (5R)-5-[2-[4-[2-(4-ethylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

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

The canonical SMILES for (5R)-5-[2-[4-[2-(4-ethylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is CCN1CCN(C(=O)C2CCC(=O)N2c2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cc2)CC1.

What is the InChIKey of (5R)-5-[2-[4-[2-(4-ethylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is HPEOJGLCIZIGJQ-CXMIBLNGSA-N. The full InChI is InChI=1S/C32H33FN6O6/c1-3-36-14-16-37(17-15-36)28(41)23-9-11-25(40)39(23)22-7-4-20(5-8-22)12-13-32(30(43)34-31(44)35-32)19-38-18-21-6-10-24(45-2)27(33)26(21)29(38)42/h4-8,10,23H,3,9,11,14-19H2,1-2H3,(H2,34,35,43,44)/t23?,32-/m1/s1.

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

(5R)-5-[2-[4-[2-(4-ethylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 616.65 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-[4-[2-(4-ethylpiperazine-1-carbonyl)-5-oxopyrrolidin-1-yl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46200725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).