3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

C28H34N2O3 — CID 110574953

IUPAC3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCc1ccc(CN2C(=O)C(c3ccc(OC(C)C)cc3)=C(N3CC(C)CC(C)C3)C2=O)cc1
InChIInChI=1S/C28H34N2O3/c1-18(2)33-24-12-10-23(11-13-24)25-26(29-15-20(4)14-21(5)16-29)28(32)30(27(25)31)17-22-8-6-19(3)7-9-22/h6-13,18,20-21H,14-17H2,1-5H3
InChIKeyVZTKSNDTFJOWRN-UHFFFAOYSA-N
MW446.59 g/mol
LogP5.04
Rot. Bonds6

About 3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110574953) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is 3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110574953
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCc1ccc(CN2C(=O)C(c3ccc(OC(C)C)cc3)=C(N3CC(C)CC(C)C3)C2=O)cc1
InChIInChI=1S/C28H34N2O3/c1-18(2)33-24-12-10-23(11-13-24)25-26(29-15-20(4)14-21(5)16-29)28(32)30(27(25)31)17-22-8-6-19(3)7-9-22/h6-13,18,20-21H,14-17H2,1-5H3
InChIKeyVZTKSNDTFJOWRN-UHFFFAOYSA-N
XLogP5.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110558897
N-[4-[4-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562357
3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110572895
1-[(4-methylphenyl)methyl]-3-(3-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110550998
3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110578158
3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110576038
1-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110548464
3-(2,6-dimethylmorpholin-4-yl)-1-ethyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575199
1-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110546264
1-[(4-methylphenyl)methyl]-3-(4-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576409
3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552447
3-(3-methylpiperidin-1-yl)-1-octyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575669

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110574953) is 3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is Cc1ccc(CN2C(=O)C(c3ccc(OC(C)C)cc3)=C(N3CC(C)CC(C)C3)C2=O)cc1.
What is the InChIKey of 3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is VZTKSNDTFJOWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-18(2)33-24-12-10-23(11-13-24)25-26(29-15-20(4)14-21(5)16-29)28(32)30(27(25)31)17-22-8-6-19(3)7-9-22/h6-13,18,20-21H,14-17H2,1-5H3.
What are the key properties of 3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 446.59 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110574953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).