(3Z,5Z)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one;hydrochloride

C26H25Cl5N2O3 — CID 45281153

IUPAC(3Z,5Z)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one;hydrochloride
SMILESCl.O=C1/C(=C\c2ccc(Cl)c(Cl)c2)CN(C(=O)CCN2CCOCC2)C/C1=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H24Cl4N2O3.ClH/c27-21-3-1-17(13-23(21)29)11-19-15-32(25(33)5-6-31-7-9-35-10-8-31)16-20(26(19)34)12-18-2-4-22(28)24(30)14-18;/h1-4,11-14H,5-10,15-16H2;1H/b19-11-,20-12-;
InChIKeyCYXNWGGLZBUIJH-GRVJEYRUSA-N
MW590.76 g/mol
LogP6.32
Rot. Bonds5

About (3Z,5Z)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one;hydrochloride

(3Z,5Z)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one;hydrochloride (PubChem CID 45281153) has the molecular formula C26H25Cl5N2O3 and a molecular weight of 590.76 g/mol. Its IUPAC name is (3Z,5Z)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one;hydrochloride.

Molecular Properties

Compound Name(3Z,5Z)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one;hydrochloride
PubChem CID45281153
Molecular FormulaC26H25Cl5N2O3
Molecular Weight590.76 g/mol
Exact Mass588.03
IUPAC Name(3Z,5Z)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one;hydrochloride
SMILESCl.O=C1/C(=C\c2ccc(Cl)c(Cl)c2)CN(C(=O)CCN2CCOCC2)C/C1=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H24Cl4N2O3.ClH/c27-21-3-1-17(13-23(21)29)11-19-15-32(25(33)5-6-31-7-9-35-10-8-31)16-20(26(19)34)12-18-2-4-22(28)24(30)14-18;/h1-4,11-14H,5-10,15-16H2;1H/b19-11-,20-12-;
InChIKeyCYXNWGGLZBUIJH-GRVJEYRUSA-N
XLogP6.32
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.76
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one;hydrochloride?
The IUPAC name of (3Z,5Z)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one;hydrochloride (CID 45281153) is (3Z,5Z)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one;hydrochloride.
What is the SMILES notation for (3Z,5Z)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one;hydrochloride?
The canonical SMILES for (3Z,5Z)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one;hydrochloride is Cl.O=C1/C(=C\c2ccc(Cl)c(Cl)c2)CN(C(=O)CCN2CCOCC2)C/C1=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3Z,5Z)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one;hydrochloride?
The InChIKey is CYXNWGGLZBUIJH-GRVJEYRUSA-N. The full InChI is InChI=1S/C26H24Cl4N2O3.ClH/c27-21-3-1-17(13-23(21)29)11-19-15-32(25(33)5-6-31-7-9-35-10-8-31)16-20(26(19)34)12-18-2-4-22(28)24(30)14-18;/h1-4,11-14H,5-10,15-16H2;1H/b19-11-,20-12-;.
What are the key properties of (3Z,5Z)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one;hydrochloride?
(3Z,5Z)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one;hydrochloride has a molecular weight of 590.76 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one;hydrochloride is sourced from PubChem (CID 45281153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).