1-[(2E,4E)-2-[(E)-but-1-enyl]-6-[ethyl(propanoyl)amino]-5-methylhexa-2,4-dienyl]-6-oxopyridine-3-carboxylic acid

C22H30N2O4 — CID 144880706

IUPAC1-[(2E,4E)-2-[(E)-but-1-enyl]-6-[ethyl(propanoyl)amino]-5-methylhexa-2,4-dienyl]-6-oxopyridine-3-carboxylic acid
SMILESCC/C=C/C(=C\C=C(/C)CN(CC)C(=O)CC)Cn1cc(C(=O)O)ccc1=O
InChIInChI=1S/C22H30N2O4/c1-5-8-9-18(11-10-17(4)14-23(7-3)20(25)6-2)15-24-16-19(22(27)28)12-13-21(24)26/h8-13,16H,5-7,14-15H2,1-4H3,(H,27,28)/b9-8+,17-10+,18-11+
InChIKeyPRKZHVKOSJPCSL-WEMBYXQVSA-N
MW386.49 g/mol
LogP3.64
Rot. Bonds10

About 1-[(2E,4E)-2-[(E)-but-1-enyl]-6-[ethyl(propanoyl)amino]-5-methylhexa-2,4-dienyl]-6-oxopyridine-3-carboxylic acid

1-[(2E,4E)-2-[(E)-but-1-enyl]-6-[ethyl(propanoyl)amino]-5-methylhexa-2,4-dienyl]-6-oxopyridine-3-carboxylic acid (PubChem CID 144880706) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-[(2E,4E)-2-[(E)-but-1-enyl]-6-[ethyl(propanoyl)amino]-5-methylhexa-2,4-dienyl]-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2E,4E)-2-[(E)-but-1-enyl]-6-[ethyl(propanoyl)amino]-5-methylhexa-2,4-dienyl]-6-oxopyridine-3-carboxylic acid
PubChem CID144880706
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name1-[(2E,4E)-2-[(E)-but-1-enyl]-6-[ethyl(propanoyl)amino]-5-methylhexa-2,4-dienyl]-6-oxopyridine-3-carboxylic acid
SMILESCC/C=C/C(=C\C=C(/C)CN(CC)C(=O)CC)Cn1cc(C(=O)O)ccc1=O
InChIInChI=1S/C22H30N2O4/c1-5-8-9-18(11-10-17(4)14-23(7-3)20(25)6-2)15-24-16-19(22(27)28)12-13-21(24)26/h8-13,16H,5-7,14-15H2,1-4H3,(H,27,28)/b9-8+,17-10+,18-11+
InChIKeyPRKZHVKOSJPCSL-WEMBYXQVSA-N
XLogP3.64
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E)-2-[(E)-but-1-enyl]-6-[ethyl(propanoyl)amino]-5-methylhexa-2,4-dienyl]-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[(2E,4E)-2-[(E)-but-1-enyl]-6-[ethyl(propanoyl)amino]-5-methylhexa-2,4-dienyl]-6-oxopyridine-3-carboxylic acid (CID 144880706) is 1-[(2E,4E)-2-[(E)-but-1-enyl]-6-[ethyl(propanoyl)amino]-5-methylhexa-2,4-dienyl]-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(2E,4E)-2-[(E)-but-1-enyl]-6-[ethyl(propanoyl)amino]-5-methylhexa-2,4-dienyl]-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[(2E,4E)-2-[(E)-but-1-enyl]-6-[ethyl(propanoyl)amino]-5-methylhexa-2,4-dienyl]-6-oxopyridine-3-carboxylic acid is CC/C=C/C(=C\C=C(/C)CN(CC)C(=O)CC)Cn1cc(C(=O)O)ccc1=O.
What is the InChIKey of 1-[(2E,4E)-2-[(E)-but-1-enyl]-6-[ethyl(propanoyl)amino]-5-methylhexa-2,4-dienyl]-6-oxopyridine-3-carboxylic acid?
The InChIKey is PRKZHVKOSJPCSL-WEMBYXQVSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-5-8-9-18(11-10-17(4)14-23(7-3)20(25)6-2)15-24-16-19(22(27)28)12-13-21(24)26/h8-13,16H,5-7,14-15H2,1-4H3,(H,27,28)/b9-8+,17-10+,18-11+.
What are the key properties of 1-[(2E,4E)-2-[(E)-but-1-enyl]-6-[ethyl(propanoyl)amino]-5-methylhexa-2,4-dienyl]-6-oxopyridine-3-carboxylic acid?
1-[(2E,4E)-2-[(E)-but-1-enyl]-6-[ethyl(propanoyl)amino]-5-methylhexa-2,4-dienyl]-6-oxopyridine-3-carboxylic acid has a molecular weight of 386.49 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E)-2-[(E)-but-1-enyl]-6-[ethyl(propanoyl)amino]-5-methylhexa-2,4-dienyl]-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 144880706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).