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

C27H32N2O3 — CID 110576038

IUPAC3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCc1cccc(N2C(=O)C(c3ccc(OC(C)C)cc3)=C(N3CC(C)CC(C)C3)C2=O)c1
InChIInChI=1S/C27H32N2O3/c1-17(2)32-23-11-9-21(10-12-23)24-25(28-15-19(4)13-20(5)16-28)27(31)29(26(24)30)22-8-6-7-18(3)14-22/h6-12,14,17,19-20H,13,15-16H2,1-5H3
InChIKeyVTBSEXQFPAPIIG-UHFFFAOYSA-N
MW432.56 g/mol
LogP5.04
Rot. Bonds5

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

3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110576038) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110576038
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCc1cccc(N2C(=O)C(c3ccc(OC(C)C)cc3)=C(N3CC(C)CC(C)C3)C2=O)c1
InChIInChI=1S/C27H32N2O3/c1-17(2)32-23-11-9-21(10-12-23)24-25(28-15-19(4)13-20(5)16-28)27(31)29(26(24)30)22-8-6-7-18(3)14-22/h6-12,14,17,19-20H,13,15-16H2,1-5H3
InChIKeyVTBSEXQFPAPIIG-UHFFFAOYSA-N
XLogP5.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
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-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542421
3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571638
1-(3-fluorophenyl)-3-(3-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575723
3-(2,6-dimethylmorpholin-4-yl)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551810
3-(3,5-dimethylpiperidin-1-yl)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione
CID 110574305
3-(4-methylpiperidin-1-yl)-1-phenyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575970
3-(3,5-dimethylpiperidin-1-yl)-1-(4-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551828
3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110574953
3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110558486
3-ethylsulfanyl-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110576058
3-(3,5-dimethylpiperidin-1-yl)-4-(4-methoxyphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110555605
1-(3-methoxyphenyl)-3-piperidin-1-yl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110574844

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110576038) is 3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is Cc1cccc(N2C(=O)C(c3ccc(OC(C)C)cc3)=C(N3CC(C)CC(C)C3)C2=O)c1.
What is the InChIKey of 3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is VTBSEXQFPAPIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-17(2)32-23-11-9-21(10-12-23)24-25(28-15-19(4)13-20(5)16-28)27(31)29(26(24)30)22-8-6-7-18(3)14-22/h6-12,14,17,19-20H,13,15-16H2,1-5H3.
What are the key properties of 3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 432.56 g/mol, XLogP of 5.04, 5 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-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110576038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).