5-(6-ethoxy-3-pyridinyl)-4-[hydroxy-(4-propan-2-ylphenyl)methyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione

C26H28N4O4 — CID 123426499

IUPAC5-(6-ethoxy-3-pyridinyl)-4-[hydroxy-(4-propan-2-ylphenyl)methyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2C(C(O)c3ccc(C(C)C)cc3)C(=O)C(=O)N2c2ccc(C)nn2)cn1
InChIInChI=1S/C26H28N4O4/c1-5-34-21-13-11-19(14-27-21)23-22(24(31)18-9-7-17(8-10-18)15(2)3)25(32)26(33)30(23)20-12-6-16(4)28-29-20/h6-15,22-24,31H,5H2,1-4H3
InChIKeyDHFTYLMLRRIWRS-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.71
Rot. Bonds7

About 5-(6-ethoxy-3-pyridinyl)-4-[hydroxy-(4-propan-2-ylphenyl)methyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione

5-(6-ethoxy-3-pyridinyl)-4-[hydroxy-(4-propan-2-ylphenyl)methyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione (PubChem CID 123426499) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 5-(6-ethoxy-3-pyridinyl)-4-[hydroxy-(4-propan-2-ylphenyl)methyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(6-ethoxy-3-pyridinyl)-4-[hydroxy-(4-propan-2-ylphenyl)methyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione
PubChem CID123426499
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name5-(6-ethoxy-3-pyridinyl)-4-[hydroxy-(4-propan-2-ylphenyl)methyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2C(C(O)c3ccc(C(C)C)cc3)C(=O)C(=O)N2c2ccc(C)nn2)cn1
InChIInChI=1S/C26H28N4O4/c1-5-34-21-13-11-19(14-27-21)23-22(24(31)18-9-7-17(8-10-18)15(2)3)25(32)26(33)30(23)20-12-6-16(4)28-29-20/h6-15,22-24,31H,5H2,1-4H3
InChIKeyDHFTYLMLRRIWRS-UHFFFAOYSA-N
XLogP3.71
TPSA105.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(6-ethoxy-3-pyridinyl)-4-[hydroxy-(4-propan-2-ylphenyl)methyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(6-ethoxy-3-pyridinyl)-4-[hydroxy-(4-propan-2-ylphenyl)methyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione (CID 123426499) is 5-(6-ethoxy-3-pyridinyl)-4-[hydroxy-(4-propan-2-ylphenyl)methyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(6-ethoxy-3-pyridinyl)-4-[hydroxy-(4-propan-2-ylphenyl)methyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(6-ethoxy-3-pyridinyl)-4-[hydroxy-(4-propan-2-ylphenyl)methyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione is CCOc1ccc(C2C(C(O)c3ccc(C(C)C)cc3)C(=O)C(=O)N2c2ccc(C)nn2)cn1.
What is the InChIKey of 5-(6-ethoxy-3-pyridinyl)-4-[hydroxy-(4-propan-2-ylphenyl)methyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione?
The InChIKey is DHFTYLMLRRIWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-5-34-21-13-11-19(14-27-21)23-22(24(31)18-9-7-17(8-10-18)15(2)3)25(32)26(33)30(23)20-12-6-16(4)28-29-20/h6-15,22-24,31H,5H2,1-4H3.
What are the key properties of 5-(6-ethoxy-3-pyridinyl)-4-[hydroxy-(4-propan-2-ylphenyl)methyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione?
5-(6-ethoxy-3-pyridinyl)-4-[hydroxy-(4-propan-2-ylphenyl)methyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione has a molecular weight of 460.53 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-ethoxy-3-pyridinyl)-4-[hydroxy-(4-propan-2-ylphenyl)methyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 123426499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).