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

C26H20N4O4 — CID 58041788

IUPAC(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-pyridin-3-yl-3-pyridinyl)ethynyl]pyrrolidine-2,5-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3-c3cccnc3)CC(=O)NC1=O)C2
InChIInChI=1S/C26H20N4O4/c1-34-20-7-6-19-15-30(24(32)21(19)12-20)16-26(13-22(31)29-25(26)33)9-8-17-4-3-11-28-23(17)18-5-2-10-27-14-18/h2-7,10-12,14H,13,15-16H2,1H3,(H,29,31,33)/t26-/m1/s1
InChIKeyUODAMPUYRBIFDP-AREMUKBSSA-N
MW452.47 g/mol
LogP2.19
Rot. Bonds4

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

(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-pyridin-3-yl-3-pyridinyl)ethynyl]pyrrolidine-2,5-dione (PubChem CID 58041788) has the molecular formula C26H20N4O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is (3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-pyridin-3-yl-3-pyridinyl)ethynyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-pyridin-3-yl-3-pyridinyl)ethynyl]pyrrolidine-2,5-dione
PubChem CID58041788
Molecular FormulaC26H20N4O4
Molecular Weight452.47 g/mol
Exact Mass452.15
IUPAC Name(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-pyridin-3-yl-3-pyridinyl)ethynyl]pyrrolidine-2,5-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3-c3cccnc3)CC(=O)NC1=O)C2
InChIInChI=1S/C26H20N4O4/c1-34-20-7-6-19-15-30(24(32)21(19)12-20)16-26(13-22(31)29-25(26)33)9-8-17-4-3-11-28-23(17)18-5-2-10-27-14-18/h2-7,10-12,14H,13,15-16H2,1H3,(H,29,31,33)/t26-/m1/s1
InChIKeyUODAMPUYRBIFDP-AREMUKBSSA-N
XLogP2.19
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-pyridin-3-yl-3-pyridinyl)ethynyl]pyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-pyridin-3-yl-3-pyridinyl)ethynyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-pyridin-3-yl-3-pyridinyl)ethynyl]pyrrolidine-2,5-dione (CID 58041788) is (3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-pyridin-3-yl-3-pyridinyl)ethynyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-pyridin-3-yl-3-pyridinyl)ethynyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-pyridin-3-yl-3-pyridinyl)ethynyl]pyrrolidine-2,5-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3-c3cccnc3)CC(=O)NC1=O)C2.
What is the InChIKey of (3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-pyridin-3-yl-3-pyridinyl)ethynyl]pyrrolidine-2,5-dione?
The InChIKey is UODAMPUYRBIFDP-AREMUKBSSA-N. The full InChI is InChI=1S/C26H20N4O4/c1-34-20-7-6-19-15-30(24(32)21(19)12-20)16-26(13-22(31)29-25(26)33)9-8-17-4-3-11-28-23(17)18-5-2-10-27-14-18/h2-7,10-12,14H,13,15-16H2,1H3,(H,29,31,33)/t26-/m1/s1.
What are the key properties of (3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-pyridin-3-yl-3-pyridinyl)ethynyl]pyrrolidine-2,5-dione?
(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-pyridin-3-yl-3-pyridinyl)ethynyl]pyrrolidine-2,5-dione has a molecular weight of 452.47 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-pyridin-3-yl-3-pyridinyl)ethynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58041788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).