1-cyclooctyl-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione

C25H35N3O2 — CID 110559688

IUPAC1-cyclooctyl-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione
SMILESCN1CCC(N(C)C2=C(c3ccccc3)C(=O)N(C3CCCCCCC3)C2=O)CC1
InChIInChI=1S/C25H35N3O2/c1-26-17-15-20(16-18-26)27(2)23-22(19-11-7-6-8-12-19)24(29)28(25(23)30)21-13-9-4-3-5-10-14-21/h6-8,11-12,20-21H,3-5,9-10,13-18H2,1-2H3
InChIKeyXFWLIADGSOTLGE-UHFFFAOYSA-N
MW409.57 g/mol
LogP3.91
Rot. Bonds4

About 1-cyclooctyl-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione

1-cyclooctyl-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione (PubChem CID 110559688) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is 1-cyclooctyl-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-cyclooctyl-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione
PubChem CID110559688
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name1-cyclooctyl-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione
SMILESCN1CCC(N(C)C2=C(c3ccccc3)C(=O)N(C3CCCCCCC3)C2=O)CC1
InChIInChI=1S/C25H35N3O2/c1-26-17-15-20(16-18-26)27(2)23-22(19-11-7-6-8-12-19)24(29)28(25(23)30)21-13-9-4-3-5-10-14-21/h6-8,11-12,20-21H,3-5,9-10,13-18H2,1-2H3
InChIKeyXFWLIADGSOTLGE-UHFFFAOYSA-N
XLogP3.91
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione?
The IUPAC name of 1-cyclooctyl-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione (CID 110559688) is 1-cyclooctyl-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-cyclooctyl-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-cyclooctyl-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione is CN1CCC(N(C)C2=C(c3ccccc3)C(=O)N(C3CCCCCCC3)C2=O)CC1.
What is the InChIKey of 1-cyclooctyl-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione?
The InChIKey is XFWLIADGSOTLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-26-17-15-20(16-18-26)27(2)23-22(19-11-7-6-8-12-19)24(29)28(25(23)30)21-13-9-4-3-5-10-14-21/h6-8,11-12,20-21H,3-5,9-10,13-18H2,1-2H3.
What are the key properties of 1-cyclooctyl-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione?
1-cyclooctyl-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione has a molecular weight of 409.57 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110559688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).