3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione

C24H28N4O3 — CID 110576552

IUPAC3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(Cc3ccncc3)C2=O)cc1
InChIInChI=1S/C24H28N4O3/c1-3-16-31-20-6-4-19(5-7-20)21-22(27-14-12-26(2)13-15-27)24(30)28(23(21)29)17-18-8-10-25-11-9-18/h4-11H,3,12-17H2,1-2H3
InChIKeyQGJWWYCLLYJEHT-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.40
Rot. Bonds7

About 3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione

3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione (PubChem CID 110576552) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
PubChem CID110576552
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(Cc3ccncc3)C2=O)cc1
InChIInChI=1S/C24H28N4O3/c1-3-16-31-20-6-4-19(5-7-20)21-22(27-14-12-26(2)13-15-27)24(30)28(23(21)29)17-18-8-10-25-11-9-18/h4-11H,3,12-17H2,1-2H3
InChIKeyQGJWWYCLLYJEHT-UHFFFAOYSA-N
XLogP2.40
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.40
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

1-[(4-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576416
1-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576393
3-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576819
1-[(4-methylphenyl)methyl]-3-(4-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576409
1-[(4-chlorophenyl)methyl]-3-morpholin-4-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576392
1-benzyl-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551129
3-(4-methylpiperazin-1-yl)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576438
3-piperidin-1-yl-4-(4-propoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110576662
3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110569459
1-[(4-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551466
3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-propan-2-yloxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110575045
1-(2-methoxyethyl)-3-(4-propoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110576788

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione (CID 110576552) is 3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(Cc3ccncc3)C2=O)cc1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The InChIKey is QGJWWYCLLYJEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-3-16-31-20-6-4-19(5-7-20)21-22(27-14-12-26(2)13-15-27)24(30)28(23(21)29)17-18-8-10-25-11-9-18/h4-11H,3,12-17H2,1-2H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione has a molecular weight of 420.51 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110576552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).