(5E)-1-[(2S,4Z)-2-amino-4-ethenylhepta-4,6-dienoyl]-5-[(3,4-dichlorophenyl)methylidene]-3,3-dimethylpiperidin-4-one

C23H26Cl2N2O2 — CID 156751163

IUPAC(5E)-1-[(2S,4Z)-2-amino-4-ethenylhepta-4,6-dienoyl]-5-[(3,4-dichlorophenyl)methylidene]-3,3-dimethylpiperidin-4-one
SMILESC=C/C=C(\C=C)C[C@H](N)C(=O)N1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)C(C)(C)C1
InChIInChI=1S/C23H26Cl2N2O2/c1-5-7-15(6-2)12-20(26)22(29)27-13-17(21(28)23(3,4)14-27)10-16-8-9-18(24)19(25)11-16/h5-11,20H,1-2,12-14,26H2,3-4H3/b15-7+,17-10+/t20-/m0/s1
InChIKeyUXUUPZUYBICZAP-WCLWSUBMSA-N
MW433.38 g/mol
LogP4.83
Rot. Bonds6

About (5E)-1-[(2S,4Z)-2-amino-4-ethenylhepta-4,6-dienoyl]-5-[(3,4-dichlorophenyl)methylidene]-3,3-dimethylpiperidin-4-one

(5E)-1-[(2S,4Z)-2-amino-4-ethenylhepta-4,6-dienoyl]-5-[(3,4-dichlorophenyl)methylidene]-3,3-dimethylpiperidin-4-one (PubChem CID 156751163) has the molecular formula C23H26Cl2N2O2 and a molecular weight of 433.38 g/mol. Its IUPAC name is (5E)-1-[(2S,4Z)-2-amino-4-ethenylhepta-4,6-dienoyl]-5-[(3,4-dichlorophenyl)methylidene]-3,3-dimethylpiperidin-4-one.

Molecular Properties

Compound Name(5E)-1-[(2S,4Z)-2-amino-4-ethenylhepta-4,6-dienoyl]-5-[(3,4-dichlorophenyl)methylidene]-3,3-dimethylpiperidin-4-one
PubChem CID156751163
Molecular FormulaC23H26Cl2N2O2
Molecular Weight433.38 g/mol
Exact Mass432.14
IUPAC Name(5E)-1-[(2S,4Z)-2-amino-4-ethenylhepta-4,6-dienoyl]-5-[(3,4-dichlorophenyl)methylidene]-3,3-dimethylpiperidin-4-one
SMILESC=C/C=C(\C=C)C[C@H](N)C(=O)N1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)C(C)(C)C1
InChIInChI=1S/C23H26Cl2N2O2/c1-5-7-15(6-2)12-20(26)22(29)27-13-17(21(28)23(3,4)14-27)10-16-8-9-18(24)19(25)11-16/h5-11,20H,1-2,12-14,26H2,3-4H3/b15-7+,17-10+/t20-/m0/s1
InChIKeyUXUUPZUYBICZAP-WCLWSUBMSA-N
XLogP4.83
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-1-[(2S,4Z)-2-amino-4-ethenylhepta-4,6-dienoyl]-5-[(3,4-dichlorophenyl)methylidene]-3,3-dimethylpiperidin-4-one?
The IUPAC name of (5E)-1-[(2S,4Z)-2-amino-4-ethenylhepta-4,6-dienoyl]-5-[(3,4-dichlorophenyl)methylidene]-3,3-dimethylpiperidin-4-one (CID 156751163) is (5E)-1-[(2S,4Z)-2-amino-4-ethenylhepta-4,6-dienoyl]-5-[(3,4-dichlorophenyl)methylidene]-3,3-dimethylpiperidin-4-one.
What is the SMILES notation for (5E)-1-[(2S,4Z)-2-amino-4-ethenylhepta-4,6-dienoyl]-5-[(3,4-dichlorophenyl)methylidene]-3,3-dimethylpiperidin-4-one?
The canonical SMILES for (5E)-1-[(2S,4Z)-2-amino-4-ethenylhepta-4,6-dienoyl]-5-[(3,4-dichlorophenyl)methylidene]-3,3-dimethylpiperidin-4-one is C=C/C=C(\C=C)C[C@H](N)C(=O)N1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)C(C)(C)C1.
What is the InChIKey of (5E)-1-[(2S,4Z)-2-amino-4-ethenylhepta-4,6-dienoyl]-5-[(3,4-dichlorophenyl)methylidene]-3,3-dimethylpiperidin-4-one?
The InChIKey is UXUUPZUYBICZAP-WCLWSUBMSA-N. The full InChI is InChI=1S/C23H26Cl2N2O2/c1-5-7-15(6-2)12-20(26)22(29)27-13-17(21(28)23(3,4)14-27)10-16-8-9-18(24)19(25)11-16/h5-11,20H,1-2,12-14,26H2,3-4H3/b15-7+,17-10+/t20-/m0/s1.
What are the key properties of (5E)-1-[(2S,4Z)-2-amino-4-ethenylhepta-4,6-dienoyl]-5-[(3,4-dichlorophenyl)methylidene]-3,3-dimethylpiperidin-4-one?
(5E)-1-[(2S,4Z)-2-amino-4-ethenylhepta-4,6-dienoyl]-5-[(3,4-dichlorophenyl)methylidene]-3,3-dimethylpiperidin-4-one has a molecular weight of 433.38 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-[(2S,4Z)-2-amino-4-ethenylhepta-4,6-dienoyl]-5-[(3,4-dichlorophenyl)methylidene]-3,3-dimethylpiperidin-4-one is sourced from PubChem (CID 156751163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).