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

C25H29N3O3 — CID 110576489

IUPAC3-(3-methylpiperidin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N3CCCC(C)C3)C(=O)N(Cc3ccccn3)C2=O)cc1
InChIInChI=1S/C25H29N3O3/c1-3-15-31-21-11-9-19(10-12-21)22-23(27-14-6-7-18(2)16-27)25(30)28(24(22)29)17-20-8-4-5-13-26-20/h4-5,8-13,18H,3,6-7,14-17H2,1-2H3
InChIKeyIPYOELBONOJOCY-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.88
Rot. Bonds7

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

3-(3-methylpiperidin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione (PubChem CID 110576489) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-(3-methylpiperidin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-methylpiperidin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
PubChem CID110576489
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name3-(3-methylpiperidin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N3CCCC(C)C3)C(=O)N(Cc3ccccn3)C2=O)cc1
InChIInChI=1S/C25H29N3O3/c1-3-15-31-21-11-9-19(10-12-21)22-23(27-14-6-7-18(2)16-27)25(30)28(24(22)29)17-20-8-4-5-13-26-20/h4-5,8-13,18H,3,6-7,14-17H2,1-2H3
InChIKeyIPYOELBONOJOCY-UHFFFAOYSA-N
XLogP3.88
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.88
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-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
3-[4-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110551062
3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110572162
3-(4-ethoxyphenyl)-1-(2-methoxyethyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110546689
3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110543515
1-(3-chlorophenyl)-3-(3-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577527
3-(4-ethoxyphenyl)-4-(3-methylpiperidin-1-yl)-1-prop-2-enylpyrrole-2,5-dione
CID 110547043
1-(3-chloro-4-methylphenyl)-3-(3-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577621
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110546385
3-phenylsulfanyl-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110576509
1-benzyl-3-(4-chlorophenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110569484

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpiperidin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-methylpiperidin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione (CID 110576489) is 3-(3-methylpiperidin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-methylpiperidin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-methylpiperidin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(N3CCCC(C)C3)C(=O)N(Cc3ccccn3)C2=O)cc1.
What is the InChIKey of 3-(3-methylpiperidin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The InChIKey is IPYOELBONOJOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-3-15-31-21-11-9-19(10-12-21)22-23(27-14-6-7-18(2)16-27)25(30)28(24(22)29)17-20-8-4-5-13-26-20/h4-5,8-13,18H,3,6-7,14-17H2,1-2H3.
What are the key properties of 3-(3-methylpiperidin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
3-(3-methylpiperidin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione has a molecular weight of 419.53 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpiperidin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110576489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).