(3E,5E)-1-benzyl-3,5-bis[(1-methylpyrrol-2-yl)methylidene]piperidin-4-one

C24H25N3O — CID 6382342

IUPAC(3E,5E)-1-benzyl-3,5-bis[(1-methylpyrrol-2-yl)methylidene]piperidin-4-one
SMILESCn1cccc1/C=C1\CN(Cc2ccccc2)C/C(=C\c2cccn2C)C1=O
InChIInChI=1S/C24H25N3O/c1-25-12-6-10-22(25)14-20-17-27(16-19-8-4-3-5-9-19)18-21(24(20)28)15-23-11-7-13-26(23)2/h3-15H,16-18H2,1-2H3/b20-14+,21-15+
InChIKeyJWQVCSMVARUJDE-OZNQKUEASA-N
MW371.48 g/mol
LogP3.92
Rot. Bonds4

About (3E,5E)-1-benzyl-3,5-bis[(1-methylpyrrol-2-yl)methylidene]piperidin-4-one

(3E,5E)-1-benzyl-3,5-bis[(1-methylpyrrol-2-yl)methylidene]piperidin-4-one (PubChem CID 6382342) has the molecular formula C24H25N3O and a molecular weight of 371.48 g/mol. Its IUPAC name is (3E,5E)-1-benzyl-3,5-bis[(1-methylpyrrol-2-yl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-benzyl-3,5-bis[(1-methylpyrrol-2-yl)methylidene]piperidin-4-one
PubChem CID6382342
Molecular FormulaC24H25N3O
Molecular Weight371.48 g/mol
Exact Mass371.20
IUPAC Name(3E,5E)-1-benzyl-3,5-bis[(1-methylpyrrol-2-yl)methylidene]piperidin-4-one
SMILESCn1cccc1/C=C1\CN(Cc2ccccc2)C/C(=C\c2cccn2C)C1=O
InChIInChI=1S/C24H25N3O/c1-25-12-6-10-22(25)14-20-17-27(16-19-8-4-3-5-9-19)18-21(24(20)28)15-23-11-7-13-26(23)2/h3-15H,16-18H2,1-2H3/b20-14+,21-15+
InChIKeyJWQVCSMVARUJDE-OZNQKUEASA-N
XLogP3.92
TPSA30.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.92
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 (3E,5E)-1-benzyl-3,5-bis[(1-methylpyrrol-2-yl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-benzyl-3,5-bis[(1-methylpyrrol-2-yl)methylidene]piperidin-4-one (CID 6382342) is (3E,5E)-1-benzyl-3,5-bis[(1-methylpyrrol-2-yl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-benzyl-3,5-bis[(1-methylpyrrol-2-yl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-benzyl-3,5-bis[(1-methylpyrrol-2-yl)methylidene]piperidin-4-one is Cn1cccc1/C=C1\CN(Cc2ccccc2)C/C(=C\c2cccn2C)C1=O.
What is the InChIKey of (3E,5E)-1-benzyl-3,5-bis[(1-methylpyrrol-2-yl)methylidene]piperidin-4-one?
The InChIKey is JWQVCSMVARUJDE-OZNQKUEASA-N. The full InChI is InChI=1S/C24H25N3O/c1-25-12-6-10-22(25)14-20-17-27(16-19-8-4-3-5-9-19)18-21(24(20)28)15-23-11-7-13-26(23)2/h3-15H,16-18H2,1-2H3/b20-14+,21-15+.
What are the key properties of (3E,5E)-1-benzyl-3,5-bis[(1-methylpyrrol-2-yl)methylidene]piperidin-4-one?
(3E,5E)-1-benzyl-3,5-bis[(1-methylpyrrol-2-yl)methylidene]piperidin-4-one has a molecular weight of 371.48 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-benzyl-3,5-bis[(1-methylpyrrol-2-yl)methylidene]piperidin-4-one is sourced from PubChem (CID 6382342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).