propyl 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate

C26H28N2O4 — CID 110561006

IUPACpropyl 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(N2C(=O)C(c3ccccc3)=C(N3CCCC(C)C3)C2=O)cc1
InChIInChI=1S/C26H28N2O4/c1-3-16-32-26(31)20-11-13-21(14-12-20)28-24(29)22(19-9-5-4-6-10-19)23(25(28)30)27-15-7-8-18(2)17-27/h4-6,9-14,18H,3,7-8,15-17H2,1-2H3
InChIKeyDFLNRIULGHJOAD-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.27
Rot. Bonds6

About propyl 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate

propyl 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate (PubChem CID 110561006) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is propyl 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate
PubChem CID110561006
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Namepropyl 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(N2C(=O)C(c3ccccc3)=C(N3CCCC(C)C3)C2=O)cc1
InChIInChI=1S/C26H28N2O4/c1-3-16-32-26(31)20-11-13-21(14-12-20)28-24(29)22(19-9-5-4-6-10-19)23(25(28)30)27-15-7-8-18(2)17-27/h4-6,9-14,18H,3,7-8,15-17H2,1-2H3
InChIKeyDFLNRIULGHJOAD-UHFFFAOYSA-N
XLogP4.27
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.27
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

propyl 4-[3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate
CID 110573840
propyl 4-(2,5-dioxo-3-phenyl-4-pyrrolidin-1-ylpyrrol-1-yl)benzoate
CID 110561008
4-[3-(3-methylpiperidin-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzenesulfonamide
CID 110561194
3-(3-methylpiperidin-1-yl)-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110561504
propyl 4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate
CID 110561016
1-(4-ethylphenyl)-3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110573683
1-(4-ethylphenyl)-3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110544948
3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110547407
1-(3-chloro-4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110560573
propyl 4-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate
CID 110561020
1-(4-ethylphenyl)-3-(3-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575897
1-(3-chlorophenyl)-3-(3-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577527

Frequently Asked Questions

What is the IUPAC name of propyl 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate?
The IUPAC name of propyl 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate (CID 110561006) is propyl 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate.
What is the SMILES notation for propyl 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate?
The canonical SMILES for propyl 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate is CCCOC(=O)c1ccc(N2C(=O)C(c3ccccc3)=C(N3CCCC(C)C3)C2=O)cc1.
What is the InChIKey of propyl 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate?
The InChIKey is DFLNRIULGHJOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-3-16-32-26(31)20-11-13-21(14-12-20)28-24(29)22(19-9-5-4-6-10-19)23(25(28)30)27-15-7-8-18(2)17-27/h4-6,9-14,18H,3,7-8,15-17H2,1-2H3.
What are the key properties of propyl 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate?
propyl 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate has a molecular weight of 432.52 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate is sourced from PubChem (CID 110561006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).