(3S)-3-[2-[4-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione

C31H25N5O5 — CID 58041820

About (3S)-3-[2-[4-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione

(3S)-3-[2-[4-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 58041820) has the molecular formula C31H25N5O5 and a molecular weight of 547.57 g/mol. Its IUPAC name is (3S)-3-[2-[4-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3S)-3-[2-[4-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
• PubChem CID: 58041820
• Molecular Formula: C31H25N5O5
• Molecular Weight: 547.57 g/mol
• Exact Mass: 547.19
• IUPAC Name: (3S)-3-[2-[4-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4O)cc3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C31H25N5O5/c1-35-16-22(15-32-35)25-9-10-26(37)28(33-25)20-5-3-19(4-6-20)11-12-31(14-27(38)34-30(31)40)18-36-17-21-7-8-23(41-2)13-24(21)29(36)39/h3-10,13,15-16,37H,14,17-18H2,1-2H3,(H,34,38,40)/t31-/m1/s1
• InChIKey: DWJSTUQBNPOKLP-WJOKGBTCSA-N
• XLogP: 2.90
• TPSA: 126.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[2-[4-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

The IUPAC name of (3S)-3-[2-[4-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (CID 58041820) is (3S)-3-[2-[4-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for (3S)-3-[2-[4-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

The canonical SMILES for (3S)-3-[2-[4-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4O)cc3)CC(=O)NC1=O)C2.

What is the InChIKey of (3S)-3-[2-[4-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

The InChIKey is DWJSTUQBNPOKLP-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H25N5O5/c1-35-16-22(15-32-35)25-9-10-26(37)28(33-25)20-5-3-19(4-6-20)11-12-31(14-27(38)34-30(31)40)18-36-17-21-7-8-23(41-2)13-24(21)29(36)39/h3-10,13,15-16,37H,14,17-18H2,1-2H3,(H,34,38,40)/t31-/m1/s1.

What are the key properties of (3S)-3-[2-[4-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

(3S)-3-[2-[4-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione has a molecular weight of 547.57 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-[4-[3-hydroxy-6-(1-methylpyrazol-4-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58041820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).