(3Z,5E)-1-methyl-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one

C18H17N3O — CID 2265240

IUPAC(3Z,5E)-1-methyl-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one
SMILESCN1C/C(=C/c2cccnc2)C(=O)/C(=C/c2cccnc2)C1
InChIInChI=1S/C18H17N3O/c1-21-12-16(8-14-4-2-6-19-10-14)18(22)17(13-21)9-15-5-3-7-20-11-15/h2-11H,12-13H2,1H3/b16-8-,17-9+
InChIKeyJUTNPNBAQUDRSX-VAQFQWRASA-N
MW291.35 g/mol
LogP2.46
Rot. Bonds2

About (3Z,5E)-1-methyl-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one

(3Z,5E)-1-methyl-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one (PubChem CID 2265240) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is (3Z,5E)-1-methyl-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one.

Molecular Properties

Compound Name(3Z,5E)-1-methyl-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one
PubChem CID2265240
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name(3Z,5E)-1-methyl-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one
SMILESCN1C/C(=C/c2cccnc2)C(=O)/C(=C/c2cccnc2)C1
InChIInChI=1S/C18H17N3O/c1-21-12-16(8-14-4-2-6-19-10-14)18(22)17(13-21)9-15-5-3-7-20-11-15/h2-11H,12-13H2,1H3/b16-8-,17-9+
InChIKeyJUTNPNBAQUDRSX-VAQFQWRASA-N
XLogP2.46
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.46
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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Related Compounds

(2E,6E)-2,6-bis(pyridin-4-ylmethylene)cyclohexanone
CID 6018993
(2E)-3-(3-Pyridinyl)-1-(4-pyridinyl)-2-propen-1-one
CID 5720233
3-Dimethylamino-1-(3-pyridyl)-2-propen-1-one
CID 5369165
Di-3-pyridinylmethanone
CID 298471
(2Z,6E)-4-methyl-2,6-bis(pyridin-4-ylmethylene)cyclohexanone
CID 16188433
2-[4-Pyridyl]methylene-3-quinuclidinone
CID 829155
4-Methyl-2,6-bis(3-pyridinylmethylene)cyclohexanone
CID 1587345
(3E,5E)-1-Methyl-3,5-bis(3-pyridinylmethylene)-4-piperidinone
CID 2265242
2,6-Bis(3-pyridylmethylene)cyclohexan-1-one
CID 5322711
(3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one
CID 11550865
(3Z,5Z)-3,5-bis(pyridin-3-ylmethylidene)thian-4-one
CID 12172210
2-[(Z)-3-pyridinylmethylidene]-3-quinuclidinone
CID 700269

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-1-methyl-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one?
The IUPAC name of (3Z,5E)-1-methyl-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one (CID 2265240) is (3Z,5E)-1-methyl-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one.
What is the SMILES notation for (3Z,5E)-1-methyl-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one?
The canonical SMILES for (3Z,5E)-1-methyl-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one is CN1C/C(=C/c2cccnc2)C(=O)/C(=C/c2cccnc2)C1.
What is the InChIKey of (3Z,5E)-1-methyl-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one?
The InChIKey is JUTNPNBAQUDRSX-VAQFQWRASA-N. The full InChI is InChI=1S/C18H17N3O/c1-21-12-16(8-14-4-2-6-19-10-14)18(22)17(13-21)9-15-5-3-7-20-11-15/h2-11H,12-13H2,1H3/b16-8-,17-9+.
What are the key properties of (3Z,5E)-1-methyl-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one?
(3Z,5E)-1-methyl-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one has a molecular weight of 291.35 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-1-methyl-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one is sourced from PubChem (CID 2265240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).