(1E,4E,6E)-1,7-bis[6-(diethylamino)-3-pyridinyl]-4,5-dimethylhepta-1,4,6-trien-3-one

C27H36N4O — CID 144571558

IUPAC(1E,4E,6E)-1,7-bis[6-(diethylamino)-3-pyridinyl]-4,5-dimethylhepta-1,4,6-trien-3-one
SMILESCCN(CC)c1ccc(/C=C/C(=O)/C(C)=C(C)/C=C/c2ccc(N(CC)CC)nc2)cn1
InChIInChI=1S/C27H36N4O/c1-7-30(8-2)26-17-14-23(19-28-26)12-11-21(5)22(6)25(32)16-13-24-15-18-27(29-20-24)31(9-3)10-4/h11-20H,7-10H2,1-6H3/b12-11+,16-13+,22-21+
InChIKeyXFKOLAHCOFBIBI-RYYIMJMGSA-N
MW432.61 g/mol
LogP5.80
Rot. Bonds11

About (1E,4E,6E)-1,7-bis[6-(diethylamino)-3-pyridinyl]-4,5-dimethylhepta-1,4,6-trien-3-one

(1E,4E,6E)-1,7-bis[6-(diethylamino)-3-pyridinyl]-4,5-dimethylhepta-1,4,6-trien-3-one (PubChem CID 144571558) has the molecular formula C27H36N4O and a molecular weight of 432.61 g/mol. Its IUPAC name is (1E,4E,6E)-1,7-bis[6-(diethylamino)-3-pyridinyl]-4,5-dimethylhepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4E,6E)-1,7-bis[6-(diethylamino)-3-pyridinyl]-4,5-dimethylhepta-1,4,6-trien-3-one
PubChem CID144571558
Molecular FormulaC27H36N4O
Molecular Weight432.61 g/mol
Exact Mass432.29
IUPAC Name(1E,4E,6E)-1,7-bis[6-(diethylamino)-3-pyridinyl]-4,5-dimethylhepta-1,4,6-trien-3-one
SMILESCCN(CC)c1ccc(/C=C/C(=O)/C(C)=C(C)/C=C/c2ccc(N(CC)CC)nc2)cn1
InChIInChI=1S/C27H36N4O/c1-7-30(8-2)26-17-14-23(19-28-26)12-11-21(5)22(6)25(32)16-13-24-15-18-27(29-20-24)31(9-3)10-4/h11-20H,7-10H2,1-6H3/b12-11+,16-13+,22-21+
InChIKeyXFKOLAHCOFBIBI-RYYIMJMGSA-N
XLogP5.80
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1E,4E,6E)-1,7-bis[6-(diethylamino)-3-pyridinyl]-4,5-dimethylhepta-1,4,6-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,4E,6E)-1,7-bis[6-(diethylamino)-3-pyridinyl]-4,5-dimethylhepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4E,6E)-1,7-bis[6-(diethylamino)-3-pyridinyl]-4,5-dimethylhepta-1,4,6-trien-3-one (CID 144571558) is (1E,4E,6E)-1,7-bis[6-(diethylamino)-3-pyridinyl]-4,5-dimethylhepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4E,6E)-1,7-bis[6-(diethylamino)-3-pyridinyl]-4,5-dimethylhepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4E,6E)-1,7-bis[6-(diethylamino)-3-pyridinyl]-4,5-dimethylhepta-1,4,6-trien-3-one is CCN(CC)c1ccc(/C=C/C(=O)/C(C)=C(C)/C=C/c2ccc(N(CC)CC)nc2)cn1.
What is the InChIKey of (1E,4E,6E)-1,7-bis[6-(diethylamino)-3-pyridinyl]-4,5-dimethylhepta-1,4,6-trien-3-one?
The InChIKey is XFKOLAHCOFBIBI-RYYIMJMGSA-N. The full InChI is InChI=1S/C27H36N4O/c1-7-30(8-2)26-17-14-23(19-28-26)12-11-21(5)22(6)25(32)16-13-24-15-18-27(29-20-24)31(9-3)10-4/h11-20H,7-10H2,1-6H3/b12-11+,16-13+,22-21+.
What are the key properties of (1E,4E,6E)-1,7-bis[6-(diethylamino)-3-pyridinyl]-4,5-dimethylhepta-1,4,6-trien-3-one?
(1E,4E,6E)-1,7-bis[6-(diethylamino)-3-pyridinyl]-4,5-dimethylhepta-1,4,6-trien-3-one has a molecular weight of 432.61 g/mol, XLogP of 5.80, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E,6E)-1,7-bis[6-(diethylamino)-3-pyridinyl]-4,5-dimethylhepta-1,4,6-trien-3-one is sourced from PubChem (CID 144571558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).