2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-[4-(oxan-4-yl)phenyl]morpholin-3-one

C26H32N4O3 — CID 69338561

IUPAC2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-[4-(oxan-4-yl)phenyl]morpholin-3-one
SMILESCN1CCN(c2ncccc2C=C2OCCN(c3ccc(C4CCOCC4)cc3)C2=O)CC1
InChIInChI=1S/C26H32N4O3/c1-28-11-13-29(14-12-28)25-22(3-2-10-27-25)19-24-26(31)30(15-18-33-24)23-6-4-20(5-7-23)21-8-16-32-17-9-21/h2-7,10,19,21H,8-9,11-18H2,1H3
InChIKeyQEHKBEVUSAJBAC-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.13
Rot. Bonds4

About 2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-[4-(oxan-4-yl)phenyl]morpholin-3-one

2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-[4-(oxan-4-yl)phenyl]morpholin-3-one (PubChem CID 69338561) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-[4-(oxan-4-yl)phenyl]morpholin-3-one.

Molecular Properties

Compound Name2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-[4-(oxan-4-yl)phenyl]morpholin-3-one
PubChem CID69338561
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-[4-(oxan-4-yl)phenyl]morpholin-3-one
SMILESCN1CCN(c2ncccc2C=C2OCCN(c3ccc(C4CCOCC4)cc3)C2=O)CC1
InChIInChI=1S/C26H32N4O3/c1-28-11-13-29(14-12-28)25-22(3-2-10-27-25)19-24-26(31)30(15-18-33-24)23-6-4-20(5-7-23)21-8-16-32-17-9-21/h2-7,10,19,21H,8-9,11-18H2,1H3
InChIKeyQEHKBEVUSAJBAC-UHFFFAOYSA-N
XLogP3.13
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-[4-(oxan-4-yl)phenyl]morpholin-3-one?
The IUPAC name of 2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-[4-(oxan-4-yl)phenyl]morpholin-3-one (CID 69338561) is 2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-[4-(oxan-4-yl)phenyl]morpholin-3-one.
What is the SMILES notation for 2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-[4-(oxan-4-yl)phenyl]morpholin-3-one?
The canonical SMILES for 2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-[4-(oxan-4-yl)phenyl]morpholin-3-one is CN1CCN(c2ncccc2C=C2OCCN(c3ccc(C4CCOCC4)cc3)C2=O)CC1.
What is the InChIKey of 2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-[4-(oxan-4-yl)phenyl]morpholin-3-one?
The InChIKey is QEHKBEVUSAJBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-28-11-13-29(14-12-28)25-22(3-2-10-27-25)19-24-26(31)30(15-18-33-24)23-6-4-20(5-7-23)21-8-16-32-17-9-21/h2-7,10,19,21H,8-9,11-18H2,1H3.
What are the key properties of 2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-[4-(oxan-4-yl)phenyl]morpholin-3-one?
2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-[4-(oxan-4-yl)phenyl]morpholin-3-one has a molecular weight of 448.57 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-[4-(oxan-4-yl)phenyl]morpholin-3-one is sourced from PubChem (CID 69338561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).