3-(2,4-dichlorophenyl)-4-(2,6-dimethylmorpholin-4-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

C22H21Cl2N3O3 — CID 110568013

IUPAC3-(2,4-dichlorophenyl)-4-(2,6-dimethylmorpholin-4-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCC1CN(C2=C(c3ccc(Cl)cc3Cl)C(=O)N(Cc3cccnc3)C2=O)CC(C)O1
InChIInChI=1S/C22H21Cl2N3O3/c1-13-10-26(11-14(2)30-13)20-19(17-6-5-16(23)8-18(17)24)21(28)27(22(20)29)12-15-4-3-7-25-9-15/h3-9,13-14H,10-12H2,1-2H3
InChIKeyOTNNJZVQALGLTR-UHFFFAOYSA-N
MW446.33 g/mol
LogP3.78
Rot. Bonds4

About 3-(2,4-dichlorophenyl)-4-(2,6-dimethylmorpholin-4-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

3-(2,4-dichlorophenyl)-4-(2,6-dimethylmorpholin-4-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (PubChem CID 110568013) has the molecular formula C22H21Cl2N3O3 and a molecular weight of 446.33 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-4-(2,6-dimethylmorpholin-4-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-4-(2,6-dimethylmorpholin-4-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
PubChem CID110568013
Molecular FormulaC22H21Cl2N3O3
Molecular Weight446.33 g/mol
Exact Mass445.10
IUPAC Name3-(2,4-dichlorophenyl)-4-(2,6-dimethylmorpholin-4-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCC1CN(C2=C(c3ccc(Cl)cc3Cl)C(=O)N(Cc3cccnc3)C2=O)CC(C)O1
InChIInChI=1S/C22H21Cl2N3O3/c1-13-10-26(11-14(2)30-13)20-19(17-6-5-16(23)8-18(17)24)21(28)27(22(20)29)12-15-4-3-7-25-9-15/h3-9,13-14H,10-12H2,1-2H3
InChIKeyOTNNJZVQALGLTR-UHFFFAOYSA-N
XLogP3.78
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 53.78
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

3-(2,4-dichlorophenyl)-4-(2,6-dimethylmorpholin-4-yl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110567991
3-(2,4-dichlorophenyl)-4-(2,6-dimethylmorpholin-4-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
CID 110567937
3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110578306
3-(2,6-dimethylmorpholin-4-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110551085
3-(2,4-dichlorophenyl)-4-phenylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110568023
1-benzyl-3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110568058
3-(2,6-dimethylmorpholin-4-yl)-4-(2,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110578849
3-(2,6-dimethylmorpholin-4-yl)-4-(3,4-dimethylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110548709
3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-4-(2,6-dimethylmorpholin-4-yl)pyrrole-2,5-dione
CID 110569260
3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110569428
3-(4-chlorophenyl)-4-(2,6-dimethylmorpholin-4-yl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110569396
3-(4-chlorophenyl)-4-(4-phenylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110569430

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-4-(2,6-dimethylmorpholin-4-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dichlorophenyl)-4-(2,6-dimethylmorpholin-4-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (CID 110568013) is 3-(2,4-dichlorophenyl)-4-(2,6-dimethylmorpholin-4-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-4-(2,6-dimethylmorpholin-4-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dichlorophenyl)-4-(2,6-dimethylmorpholin-4-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is CC1CN(C2=C(c3ccc(Cl)cc3Cl)C(=O)N(Cc3cccnc3)C2=O)CC(C)O1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-4-(2,6-dimethylmorpholin-4-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The InChIKey is OTNNJZVQALGLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3/c1-13-10-26(11-14(2)30-13)20-19(17-6-5-16(23)8-18(17)24)21(28)27(22(20)29)12-15-4-3-7-25-9-15/h3-9,13-14H,10-12H2,1-2H3.
What are the key properties of 3-(2,4-dichlorophenyl)-4-(2,6-dimethylmorpholin-4-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
3-(2,4-dichlorophenyl)-4-(2,6-dimethylmorpholin-4-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione has a molecular weight of 446.33 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-4-(2,6-dimethylmorpholin-4-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110568013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).