3-[4-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione

C24H27N3O3 — CID 110551062

IUPAC3-[4-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(N3CCCC3)C(=O)N(Cc3ccccn3)C2=O)cc1
InChIInChI=1S/C24H27N3O3/c1-17(2)16-30-20-10-8-18(9-11-20)21-22(26-13-5-6-14-26)24(29)27(23(21)28)15-19-7-3-4-12-25-19/h3-4,7-12,17H,5-6,13-16H2,1-2H3
InChIKeyAGFUJTUHQFNZSC-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.49
Rot. Bonds7

About 3-[4-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione

3-[4-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione (PubChem CID 110551062) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-[4-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
PubChem CID110551062
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name3-[4-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(N3CCCC3)C(=O)N(Cc3ccccn3)C2=O)cc1
InChIInChI=1S/C24H27N3O3/c1-17(2)16-30-20-10-8-18(9-11-20)21-22(26-13-5-6-14-26)24(29)27(23(21)28)15-19-7-3-4-12-25-19/h3-4,7-12,17H,5-6,13-16H2,1-2H3
InChIKeyAGFUJTUHQFNZSC-UHFFFAOYSA-N
XLogP3.49
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110551464
3-morpholin-4-yl-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110576493
3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110556060
1-benzyl-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551129
3-(3-methylpiperidin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110576489
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110546385
3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110572162
3-morpholin-4-yl-4-phenyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110559143
3-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110543503
3-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110551489
1-[(4-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551466
1-[(2-chlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546265

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The IUPAC name of 3-[4-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione (CID 110551062) is 3-[4-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[4-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione is CC(C)COc1ccc(C2=C(N3CCCC3)C(=O)N(Cc3ccccn3)C2=O)cc1.
What is the InChIKey of 3-[4-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The InChIKey is AGFUJTUHQFNZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-17(2)16-30-20-10-8-18(9-11-20)21-22(26-13-5-6-14-26)24(29)27(23(21)28)15-19-7-3-4-12-25-19/h3-4,7-12,17H,5-6,13-16H2,1-2H3.
What are the key properties of 3-[4-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
3-[4-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione has a molecular weight of 405.50 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 110551062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).