1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

C27H38N2O3 — CID 110575386

IUPAC1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCC1CCN(C2=C(c3ccc(OC(C)C)cc3)C(=O)N(C3CCCCCCC3)C2=O)CC1
InChIInChI=1S/C27H38N2O3/c1-19(2)32-23-13-11-21(12-14-23)24-25(28-17-15-20(3)16-18-28)27(31)29(26(24)30)22-9-7-5-4-6-8-10-22/h11-14,19-20,22H,4-10,15-18H2,1-3H3
InChIKeyTYWRPJZEFPHYQX-UHFFFAOYSA-N
MW438.61 g/mol
LogP5.40
Rot. Bonds5

About 1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110575386) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is 1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110575386
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCC1CCN(C2=C(c3ccc(OC(C)C)cc3)C(=O)N(C3CCCCCCC3)C2=O)CC1
InChIInChI=1S/C27H38N2O3/c1-19(2)32-23-13-11-21(12-14-23)24-25(28-17-15-20(3)16-18-28)27(31)29(26(24)30)22-9-7-5-4-6-8-10-22/h11-14,19-20,22H,4-10,15-18H2,1-3H3
InChIKeyTYWRPJZEFPHYQX-UHFFFAOYSA-N
XLogP5.40
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cycloheptyl-3-piperidin-1-yl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575359
1-cycloheptyl-3-(4-propan-2-yloxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110575363
1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551407
1-cycloheptyl-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551389
1-cycloheptyl-3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110546785
1-cyclohexyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575335
3-(4-methylpiperidin-1-yl)-1-phenyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575970
1-cyclohexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110556472
1-cyclohexyl-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546758
1-(2-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575818
1-cyclohexyl-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575343
1-cycloheptyl-3-(4-ethoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110546790

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110575386) is 1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is CC1CCN(C2=C(c3ccc(OC(C)C)cc3)C(=O)N(C3CCCCCCC3)C2=O)CC1.
What is the InChIKey of 1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is TYWRPJZEFPHYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-19(2)32-23-13-11-21(12-14-23)24-25(28-17-15-20(3)16-18-28)27(31)29(26(24)30)22-9-7-5-4-6-8-10-22/h11-14,19-20,22H,4-10,15-18H2,1-3H3.
What are the key properties of 1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 438.61 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110575386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).