(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrrolidine-2,5-dione

C32H30FN5O4 — CID 58041859

About (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrrolidine-2,5-dione

(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrrolidine-2,5-dione (PubChem CID 58041859) has the molecular formula C32H30FN5O4 and a molecular weight of 567.62 g/mol. Its IUPAC name is (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrrolidine-2,5-dione
• PubChem CID: 58041859
• Molecular Formula: C32H30FN5O4
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.23
• IUPAC Name: (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrrolidine-2,5-dione
• SMILES: COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCN(c5ccncc5)CC4)cc3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C32H30FN5O4/c1-42-26-7-6-24-20-38(30(40)28(24)29(26)33)21-32(18-27(39)35-31(32)41)11-8-22-2-4-23(5-3-22)19-36-14-16-37(17-15-36)25-9-12-34-13-10-25/h2-7,9-10,12-13H,14-21H2,1H3,(H,35,39,41)/t32-/m1/s1
• InChIKey: BRGSLBWGHHEONB-JGCGQSQUSA-N
• XLogP: 2.59
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrrolidine-2,5-dione?

The IUPAC name of (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrrolidine-2,5-dione (CID 58041859) is (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrrolidine-2,5-dione.

What is the SMILES notation for (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrrolidine-2,5-dione?

The canonical SMILES for (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrrolidine-2,5-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCN(c5ccncc5)CC4)cc3)CC(=O)NC1=O)C2.

What is the InChIKey of (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrrolidine-2,5-dione?

The InChIKey is BRGSLBWGHHEONB-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H30FN5O4/c1-42-26-7-6-24-20-38(30(40)28(24)29(26)33)21-32(18-27(39)35-31(32)41)11-8-22-2-4-23(5-3-22)19-36-14-16-37(17-15-36)25-9-12-34-13-10-25/h2-7,9-10,12-13H,14-21H2,1H3,(H,35,39,41)/t32-/m1/s1.

What are the key properties of (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrrolidine-2,5-dione?

(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrrolidine-2,5-dione has a molecular weight of 567.62 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58041859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).