3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

C26H31N3O4 — CID 110551085

IUPAC3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(N3CC(C)OC(C)C3)C(=O)N(Cc3cccnc3)C2=O)cc1
InChIInChI=1S/C26H31N3O4/c1-17(2)16-32-22-9-7-21(8-10-22)23-24(28-13-18(3)33-19(4)14-28)26(31)29(25(23)30)15-20-6-5-11-27-12-20/h5-12,17-19H,13-16H2,1-4H3
InChIKeyVXDAWEYWVAQMAJ-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.51
Rot. Bonds7

About 3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (PubChem CID 110551085) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
PubChem CID110551085
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(N3CC(C)OC(C)C3)C(=O)N(Cc3cccnc3)C2=O)cc1
InChIInChI=1S/C26H31N3O4/c1-17(2)16-32-22-9-7-21(8-10-22)23-24(28-13-18(3)33-19(4)14-28)26(31)29(25(23)30)15-20-6-5-11-27-12-20/h5-12,17-19H,13-16H2,1-4H3
InChIKeyVXDAWEYWVAQMAJ-UHFFFAOYSA-N
XLogP3.51
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110584719
3-(2,4-dichlorophenyl)-4-(2,6-dimethylmorpholin-4-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110568013
3-(2,6-dimethylmorpholin-4-yl)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551810
3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110556096
1-cycloheptyl-3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551394
1-benzyl-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551129
1-[(4-methylphenyl)methyl]-3-(3-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110550998
3-(2,6-dimethylmorpholin-4-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110546954
3-(2,6-dimethylmorpholin-4-yl)-1-ethyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575199
3-[4-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110551062
3-(2,6-dimethylmorpholin-4-yl)-4-(3,4-dimethylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110548709
1-[(4-fluorophenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110551464

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (CID 110551085) is 3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is CC(C)COc1ccc(C2=C(N3CC(C)OC(C)C3)C(=O)N(Cc3cccnc3)C2=O)cc1.
What is the InChIKey of 3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The InChIKey is VXDAWEYWVAQMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-17(2)16-32-22-9-7-21(8-10-22)23-24(28-13-18(3)33-19(4)14-28)26(31)29(25(23)30)15-20-6-5-11-27-12-20/h5-12,17-19H,13-16H2,1-4H3.
What are the key properties of 3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione has a molecular weight of 449.55 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110551085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).