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

C26H24N4O7 — CID 58041969

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

(3S)-3-[2-[6-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 58041969) has the molecular formula C26H24N4O7 and a molecular weight of 504.50 g/mol. Its IUPAC name is (3S)-3-[2-[6-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3S)-3-[2-[6-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
• PubChem CID: 58041969
• Molecular Formula: C26H24N4O7
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.16
• IUPAC Name: (3S)-3-[2-[6-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]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#Cc3nc(N4CC[C@H](O)C4=O)ccc3OC)CC(=O)NC1=O)C2
• InChI: InChI=1S/C26H24N4O7/c1-36-16-4-3-15-13-29(23(33)17(15)11-16)14-26(12-22(32)28-25(26)35)9-7-18-20(37-2)5-6-21(27-18)30-10-8-19(31)24(30)34/h3-6,11,19,31H,8,10,12-14H2,1-2H3,(H,28,32,35)/t19-,26+/m0/s1
• InChIKey: NETSNRCJFXYQLX-AFMDSPMNSA-N
• XLogP: 0.24
• TPSA: 138.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	0.24
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-[6-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

The IUPAC name of (3S)-3-[2-[6-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (CID 58041969) is (3S)-3-[2-[6-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione.

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

The canonical SMILES for (3S)-3-[2-[6-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]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#Cc3nc(N4CC[C@H](O)C4=O)ccc3OC)CC(=O)NC1=O)C2.

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

The InChIKey is NETSNRCJFXYQLX-AFMDSPMNSA-N. The full InChI is InChI=1S/C26H24N4O7/c1-36-16-4-3-15-13-29(23(33)17(15)11-16)14-26(12-22(32)28-25(26)35)9-7-18-20(37-2)5-6-21(27-18)30-10-8-19(31)24(30)34/h3-6,11,19,31H,8,10,12-14H2,1-2H3,(H,28,32,35)/t19-,26+/m0/s1.

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

(3S)-3-[2-[6-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione has a molecular weight of 504.50 g/mol, XLogP of 0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-[6-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58041969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).