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

C27H22N4O5 — CID 58042006

IUPAC(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methoxy-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cnccc4OC)nc3)CC(=O)NC1=O)C2
InChIInChI=1S/C27H22N4O5/c1-35-19-5-4-18-15-31(25(33)20(18)11-19)16-27(12-24(32)30-26(27)34)9-7-17-3-6-22(29-13-17)21-14-28-10-8-23(21)36-2/h3-6,8,10-11,13-14H,12,15-16H2,1-2H3,(H,30,32,34)/t27-/m1/s1
InChIKeyPSMCUICKSNTZNQ-HHHXNRCGSA-N
MW482.50 g/mol
LogP2.20
Rot. Bonds5

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

(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methoxy-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione (PubChem CID 58042006) has the molecular formula C27H22N4O5 and a molecular weight of 482.50 g/mol. Its IUPAC name is (3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methoxy-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methoxy-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione
PubChem CID58042006
Molecular FormulaC27H22N4O5
Molecular Weight482.50 g/mol
Exact Mass482.16
IUPAC Name(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methoxy-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cnccc4OC)nc3)CC(=O)NC1=O)C2
InChIInChI=1S/C27H22N4O5/c1-35-19-5-4-18-15-31(25(33)20(18)11-19)16-27(12-24(32)30-26(27)34)9-7-17-3-6-22(29-13-17)21-14-28-10-8-23(21)36-2/h3-6,8,10-11,13-14H,12,15-16H2,1-2H3,(H,30,32,34)/t27-/m1/s1
InChIKeyPSMCUICKSNTZNQ-HHHXNRCGSA-N
XLogP2.20
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[6-(4-methoxy-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione with MolForge

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Related Compounds

(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(4-(pyridin-3-yl)phenyl)imidazolidine-2,4-dione
CID 46934000
Pyrrolopyridine, 29
CID 16720207
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(pyridin-3-ylethynyl)imidazolidine-2,4-dione
CID 17754305
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(pyrazin-2-yl)imidazolidine-2,4-dione
CID 46881608
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(4-(2-methylpyridin-4-yl)phenyl)imidazolidine-2,4-dione
CID 46933694
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(4-(pyridin-2-yl)phenyl)imidazolidine-2,4-dione
CID 49865044
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(4-(pyridin-4-yl)phenyl)imidazolidine-2,4-dione
CID 49865045
(R)-5-((4-(3-hydroxypyridin-2-yl)phenyl)ethynyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 52941250
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-((6-((1-methylpiperidin-4-yl)methyl)pyridin-3-yl)ethynyl)imidazolidine-2,4-dione
CID 52944849
(R)-5-((6-((4-ethylpiperazin-1-yl)(hydroxyimino)methyl)pyridin-3-yl)ethynyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 136032622
7-methoxy-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44545166
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(4-(pyridin-4-yloxy)phenyl)imidazolidine-2,4-dione
CID 49864904

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methoxy-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methoxy-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione (CID 58042006) is (3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methoxy-3-pyridinyl)-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-[6-(4-methoxy-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methoxy-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cnccc4OC)nc3)CC(=O)NC1=O)C2.
What is the InChIKey of (3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methoxy-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?
The InChIKey is PSMCUICKSNTZNQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H22N4O5/c1-35-19-5-4-18-15-31(25(33)20(18)11-19)16-27(12-24(32)30-26(27)34)9-7-17-3-6-22(29-13-17)21-14-28-10-8-23(21)36-2/h3-6,8,10-11,13-14H,12,15-16H2,1-2H3,(H,30,32,34)/t27-/m1/s1.
What are the key properties of (3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methoxy-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?
(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(4-methoxy-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione has a molecular weight of 482.50 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-[6-(4-methoxy-3-pyridinyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58042006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).