methyl 1-[(4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate

C23H25BrN4O5 — CID 19160759

IUPACmethyl 1-[(4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2oc3c(c2C)/C(=N/NC(=O)c2cncc(Br)c2)CCC3)CC1
InChIInChI=1S/C23H25BrN4O5/c1-13-19-17(26-27-21(29)15-10-16(24)12-25-11-15)4-3-5-18(19)33-20(13)22(30)28-8-6-14(7-9-28)23(31)32-2/h10-12,14H,3-9H2,1-2H3,(H,27,29)/b26-17+
InChIKeyACGFFJSJGLVQCQ-YZSQISJMSA-N
MW517.38 g/mol
LogP3.24
Rot. Bonds4

About methyl 1-[(4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate

methyl 1-[(4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate (PubChem CID 19160759) has the molecular formula C23H25BrN4O5 and a molecular weight of 517.38 g/mol. Its IUPAC name is methyl 1-[(4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate
PubChem CID19160759
Molecular FormulaC23H25BrN4O5
Molecular Weight517.38 g/mol
Exact Mass516.10
IUPAC Namemethyl 1-[(4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2oc3c(c2C)/C(=N/NC(=O)c2cncc(Br)c2)CCC3)CC1
InChIInChI=1S/C23H25BrN4O5/c1-13-19-17(26-27-21(29)15-10-16(24)12-25-11-15)4-3-5-18(19)33-20(13)22(30)28-8-6-14(7-9-28)23(31)32-2/h10-12,14H,3-9H2,1-2H3,(H,27,29)/b26-17+
InChIKeyACGFFJSJGLVQCQ-YZSQISJMSA-N
XLogP3.24
TPSA114.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate (CID 19160759) is methyl 1-[(4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2oc3c(c2C)/C(=N/NC(=O)c2cncc(Br)c2)CCC3)CC1.
What is the InChIKey of methyl 1-[(4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate?
The InChIKey is ACGFFJSJGLVQCQ-YZSQISJMSA-N. The full InChI is InChI=1S/C23H25BrN4O5/c1-13-19-17(26-27-21(29)15-10-16(24)12-25-11-15)4-3-5-18(19)33-20(13)22(30)28-8-6-14(7-9-28)23(31)32-2/h10-12,14H,3-9H2,1-2H3,(H,27,29)/b26-17+.
What are the key properties of methyl 1-[(4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate?
methyl 1-[(4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate has a molecular weight of 517.38 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 19160759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).