3-methyl-5-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-(oxan-4-ylmethyl)pyridin-4-one

C20H27NO2 — CID 144995057

IUPAC3-methyl-5-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-(oxan-4-ylmethyl)pyridin-4-one
SMILESC=C(C)/C=C\C(=CC)c1cn(CC2CCOCC2)cc(C)c1=O
InChIInChI=1S/C20H27NO2/c1-5-18(7-6-15(2)3)19-14-21(12-16(4)20(19)22)13-17-8-10-23-11-9-17/h5-7,12,14,17H,2,8-11,13H2,1,3-4H3/b7-6-,18-5?
InChIKeyJGCGWHVOPNJLAI-XGZNKSJRSA-N
MW313.44 g/mol
LogP4.12
Rot. Bonds5

About 3-methyl-5-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-(oxan-4-ylmethyl)pyridin-4-one

3-methyl-5-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-(oxan-4-ylmethyl)pyridin-4-one (PubChem CID 144995057) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 3-methyl-5-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-(oxan-4-ylmethyl)pyridin-4-one.

Molecular Properties

Compound Name3-methyl-5-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-(oxan-4-ylmethyl)pyridin-4-one
PubChem CID144995057
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name3-methyl-5-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-(oxan-4-ylmethyl)pyridin-4-one
SMILESC=C(C)/C=C\C(=CC)c1cn(CC2CCOCC2)cc(C)c1=O
InChIInChI=1S/C20H27NO2/c1-5-18(7-6-15(2)3)19-14-21(12-16(4)20(19)22)13-17-8-10-23-11-9-17/h5-7,12,14,17H,2,8-11,13H2,1,3-4H3/b7-6-,18-5?
InChIKeyJGCGWHVOPNJLAI-XGZNKSJRSA-N
XLogP4.12
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-5-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-(oxan-4-ylmethyl)pyridin-4-one with MolForge

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Related Compounds

1-(cyclopropylmethyl)-3-hydroxy-5-methylpyridin-4-one
CID 58067565
3-amino-5-bromo-1-(oxan-4-ylmethyl)pyridin-4-one
CID 103961906
ethyl 5-(3,5-difluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxylate
CID 135198344
5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxylic acid
CID 129135031
5-methyl-3-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridazin-4-one
CID 155331232
1-[1-(oxan-4-ylmethyl)pyrrol-3-yl]butan-1-one
CID 79109205
5-(4-fluorophenyl)-N-(6-methyl-3-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 129300479
3-methyl-1-(oxan-4-ylmethyl)pyridin-2-one
CID 115634011
1-(oxan-4-ylmethyl)pyrrole-3-carboxylic acid
CID 79104228
N-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 129135110
5-bromo-6-ethoxycarbonyl-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxylic acid
CID 142563819
4-[(3,4-dimethylpyrrol-1-yl)methyl]pyrrolidin-2-one
CID 131002490

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-(oxan-4-ylmethyl)pyridin-4-one?
The IUPAC name of 3-methyl-5-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-(oxan-4-ylmethyl)pyridin-4-one (CID 144995057) is 3-methyl-5-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-(oxan-4-ylmethyl)pyridin-4-one.
What is the SMILES notation for 3-methyl-5-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-(oxan-4-ylmethyl)pyridin-4-one?
The canonical SMILES for 3-methyl-5-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-(oxan-4-ylmethyl)pyridin-4-one is C=C(C)/C=C\C(=CC)c1cn(CC2CCOCC2)cc(C)c1=O.
What is the InChIKey of 3-methyl-5-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-(oxan-4-ylmethyl)pyridin-4-one?
The InChIKey is JGCGWHVOPNJLAI-XGZNKSJRSA-N. The full InChI is InChI=1S/C20H27NO2/c1-5-18(7-6-15(2)3)19-14-21(12-16(4)20(19)22)13-17-8-10-23-11-9-17/h5-7,12,14,17H,2,8-11,13H2,1,3-4H3/b7-6-,18-5?.
What are the key properties of 3-methyl-5-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-(oxan-4-ylmethyl)pyridin-4-one?
3-methyl-5-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-(oxan-4-ylmethyl)pyridin-4-one has a molecular weight of 313.44 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-(oxan-4-ylmethyl)pyridin-4-one is sourced from PubChem (CID 144995057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).