N-[2-(4,4-dimethylpiperidin-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-isocyanofuran-2-carboxamide

C25H28N4O4 — CID 59771211

IUPACN-[2-(4,4-dimethylpiperidin-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-isocyanofuran-2-carboxamide
SMILES[C-]#[N+]c1ccc(C(=O)Nc2ccc(C3CC(=O)N(C)C(=O)C3)cc2N2CCC(C)(C)CC2)o1
InChIInChI=1S/C25H28N4O4/c1-25(2)9-11-29(12-10-25)19-13-16(17-14-22(30)28(4)23(31)15-17)5-6-18(19)27-24(32)20-7-8-21(26-3)33-20/h5-8,13,17H,9-12,14-15H2,1-2,4H3,(H,27,32)
InChIKeyBFTMLMVMAYLPAH-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.57
Rot. Bonds4

About N-[2-(4,4-dimethylpiperidin-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-isocyanofuran-2-carboxamide

N-[2-(4,4-dimethylpiperidin-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-isocyanofuran-2-carboxamide (PubChem CID 59771211) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-[2-(4,4-dimethylpiperidin-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-isocyanofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-dimethylpiperidin-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-isocyanofuran-2-carboxamide
PubChem CID59771211
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC NameN-[2-(4,4-dimethylpiperidin-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-isocyanofuran-2-carboxamide
SMILES[C-]#[N+]c1ccc(C(=O)Nc2ccc(C3CC(=O)N(C)C(=O)C3)cc2N2CCC(C)(C)CC2)o1
InChIInChI=1S/C25H28N4O4/c1-25(2)9-11-29(12-10-25)19-13-16(17-14-22(30)28(4)23(31)15-17)5-6-18(19)27-24(32)20-7-8-21(26-3)33-20/h5-8,13,17H,9-12,14-15H2,1-2,4H3,(H,27,32)
InChIKeyBFTMLMVMAYLPAH-UHFFFAOYSA-N
XLogP4.57
TPSA87.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylpiperidin-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-isocyanofuran-2-carboxamide?
The IUPAC name of N-[2-(4,4-dimethylpiperidin-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-isocyanofuran-2-carboxamide (CID 59771211) is N-[2-(4,4-dimethylpiperidin-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-isocyanofuran-2-carboxamide.
What is the SMILES notation for N-[2-(4,4-dimethylpiperidin-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-isocyanofuran-2-carboxamide?
The canonical SMILES for N-[2-(4,4-dimethylpiperidin-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-isocyanofuran-2-carboxamide is [C-]#[N+]c1ccc(C(=O)Nc2ccc(C3CC(=O)N(C)C(=O)C3)cc2N2CCC(C)(C)CC2)o1.
What is the InChIKey of N-[2-(4,4-dimethylpiperidin-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-isocyanofuran-2-carboxamide?
The InChIKey is BFTMLMVMAYLPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-25(2)9-11-29(12-10-25)19-13-16(17-14-22(30)28(4)23(31)15-17)5-6-18(19)27-24(32)20-7-8-21(26-3)33-20/h5-8,13,17H,9-12,14-15H2,1-2,4H3,(H,27,32).
What are the key properties of N-[2-(4,4-dimethylpiperidin-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-isocyanofuran-2-carboxamide?
N-[2-(4,4-dimethylpiperidin-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-isocyanofuran-2-carboxamide has a molecular weight of 448.52 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-dimethylpiperidin-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-isocyanofuran-2-carboxamide is sourced from PubChem (CID 59771211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).