(6E)-5-methyl-6-[1,5,6-trimethyl-4-(1-methylpiperidin-4-yl)-2-pyridinylidene]cyclohexa-2,4-dien-1-one

C21H28N2O — CID 129066236

IUPAC(6E)-5-methyl-6-[1,5,6-trimethyl-4-(1-methylpiperidin-4-yl)-2-pyridinylidene]cyclohexa-2,4-dien-1-one
SMILESCC1=CC=CC(=O)/C1=C1\C=C(C2CCN(C)CC2)C(C)=C(C)N1C
InChIInChI=1S/C21H28N2O/c1-14-7-6-8-20(24)21(14)19-13-18(15(2)16(3)23(19)5)17-9-11-22(4)12-10-17/h6-8,13,17H,9-12H2,1-5H3/b21-19+
InChIKeyABQWAGMDPOCJAX-XUTLUUPISA-N
MW324.47 g/mol
LogP3.83
Rot. Bonds1

About (6E)-5-methyl-6-[1,5,6-trimethyl-4-(1-methylpiperidin-4-yl)-2-pyridinylidene]cyclohexa-2,4-dien-1-one

(6E)-5-methyl-6-[1,5,6-trimethyl-4-(1-methylpiperidin-4-yl)-2-pyridinylidene]cyclohexa-2,4-dien-1-one (PubChem CID 129066236) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is (6E)-5-methyl-6-[1,5,6-trimethyl-4-(1-methylpiperidin-4-yl)-2-pyridinylidene]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6E)-5-methyl-6-[1,5,6-trimethyl-4-(1-methylpiperidin-4-yl)-2-pyridinylidene]cyclohexa-2,4-dien-1-one
PubChem CID129066236
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name(6E)-5-methyl-6-[1,5,6-trimethyl-4-(1-methylpiperidin-4-yl)-2-pyridinylidene]cyclohexa-2,4-dien-1-one
SMILESCC1=CC=CC(=O)/C1=C1\C=C(C2CCN(C)CC2)C(C)=C(C)N1C
InChIInChI=1S/C21H28N2O/c1-14-7-6-8-20(24)21(14)19-13-18(15(2)16(3)23(19)5)17-9-11-22(4)12-10-17/h6-8,13,17H,9-12H2,1-5H3/b21-19+
InChIKeyABQWAGMDPOCJAX-XUTLUUPISA-N
XLogP3.83
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E)-5-methyl-6-[1,5,6-trimethyl-4-(1-methylpiperidin-4-yl)-2-pyridinylidene]cyclohexa-2,4-dien-1-one?
The IUPAC name of (6E)-5-methyl-6-[1,5,6-trimethyl-4-(1-methylpiperidin-4-yl)-2-pyridinylidene]cyclohexa-2,4-dien-1-one (CID 129066236) is (6E)-5-methyl-6-[1,5,6-trimethyl-4-(1-methylpiperidin-4-yl)-2-pyridinylidene]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6E)-5-methyl-6-[1,5,6-trimethyl-4-(1-methylpiperidin-4-yl)-2-pyridinylidene]cyclohexa-2,4-dien-1-one?
The canonical SMILES for (6E)-5-methyl-6-[1,5,6-trimethyl-4-(1-methylpiperidin-4-yl)-2-pyridinylidene]cyclohexa-2,4-dien-1-one is CC1=CC=CC(=O)/C1=C1\C=C(C2CCN(C)CC2)C(C)=C(C)N1C.
What is the InChIKey of (6E)-5-methyl-6-[1,5,6-trimethyl-4-(1-methylpiperidin-4-yl)-2-pyridinylidene]cyclohexa-2,4-dien-1-one?
The InChIKey is ABQWAGMDPOCJAX-XUTLUUPISA-N. The full InChI is InChI=1S/C21H28N2O/c1-14-7-6-8-20(24)21(14)19-13-18(15(2)16(3)23(19)5)17-9-11-22(4)12-10-17/h6-8,13,17H,9-12H2,1-5H3/b21-19+.
What are the key properties of (6E)-5-methyl-6-[1,5,6-trimethyl-4-(1-methylpiperidin-4-yl)-2-pyridinylidene]cyclohexa-2,4-dien-1-one?
(6E)-5-methyl-6-[1,5,6-trimethyl-4-(1-methylpiperidin-4-yl)-2-pyridinylidene]cyclohexa-2,4-dien-1-one has a molecular weight of 324.47 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-5-methyl-6-[1,5,6-trimethyl-4-(1-methylpiperidin-4-yl)-2-pyridinylidene]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 129066236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).