4-methyl-2-[(3E)-penta-1,3-dien-3-yl]-5,6,7,8-tetrahydroisoquinolin-1-one

C15H19NO — CID 118426595

IUPAC4-methyl-2-[(3E)-penta-1,3-dien-3-yl]-5,6,7,8-tetrahydroisoquinolin-1-one
SMILESC=C/C(=C\C)n1cc(C)c2c(c1=O)CCCC2
InChIInChI=1S/C15H19NO/c1-4-12(5-2)16-10-11(3)13-8-6-7-9-14(13)15(16)17/h4-5,10H,1,6-9H2,2-3H3/b12-5+
InChIKeyFZLJDBQSJGWJCP-LFYBBSHMSA-N
MW229.32 g/mol
LogP3.08
Rot. Bonds2

About 4-methyl-2-[(3E)-penta-1,3-dien-3-yl]-5,6,7,8-tetrahydroisoquinolin-1-one

4-methyl-2-[(3E)-penta-1,3-dien-3-yl]-5,6,7,8-tetrahydroisoquinolin-1-one (PubChem CID 118426595) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 4-methyl-2-[(3E)-penta-1,3-dien-3-yl]-5,6,7,8-tetrahydroisoquinolin-1-one.

Molecular Properties

Compound Name4-methyl-2-[(3E)-penta-1,3-dien-3-yl]-5,6,7,8-tetrahydroisoquinolin-1-one
PubChem CID118426595
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name4-methyl-2-[(3E)-penta-1,3-dien-3-yl]-5,6,7,8-tetrahydroisoquinolin-1-one
SMILESC=C/C(=C\C)n1cc(C)c2c(c1=O)CCCC2
InChIInChI=1S/C15H19NO/c1-4-12(5-2)16-10-11(3)13-8-6-7-9-14(13)15(16)17/h4-5,10H,1,6-9H2,2-3H3/b12-5+
InChIKeyFZLJDBQSJGWJCP-LFYBBSHMSA-N
XLogP3.08
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3E)-penta-1,3-dien-3-yl]-5,6,7,8-tetrahydroisoquinolin-1-one?
The IUPAC name of 4-methyl-2-[(3E)-penta-1,3-dien-3-yl]-5,6,7,8-tetrahydroisoquinolin-1-one (CID 118426595) is 4-methyl-2-[(3E)-penta-1,3-dien-3-yl]-5,6,7,8-tetrahydroisoquinolin-1-one.
What is the SMILES notation for 4-methyl-2-[(3E)-penta-1,3-dien-3-yl]-5,6,7,8-tetrahydroisoquinolin-1-one?
The canonical SMILES for 4-methyl-2-[(3E)-penta-1,3-dien-3-yl]-5,6,7,8-tetrahydroisoquinolin-1-one is C=C/C(=C\C)n1cc(C)c2c(c1=O)CCCC2.
What is the InChIKey of 4-methyl-2-[(3E)-penta-1,3-dien-3-yl]-5,6,7,8-tetrahydroisoquinolin-1-one?
The InChIKey is FZLJDBQSJGWJCP-LFYBBSHMSA-N. The full InChI is InChI=1S/C15H19NO/c1-4-12(5-2)16-10-11(3)13-8-6-7-9-14(13)15(16)17/h4-5,10H,1,6-9H2,2-3H3/b12-5+.
What are the key properties of 4-methyl-2-[(3E)-penta-1,3-dien-3-yl]-5,6,7,8-tetrahydroisoquinolin-1-one?
4-methyl-2-[(3E)-penta-1,3-dien-3-yl]-5,6,7,8-tetrahydroisoquinolin-1-one has a molecular weight of 229.32 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3E)-penta-1,3-dien-3-yl]-5,6,7,8-tetrahydroisoquinolin-1-one is sourced from PubChem (CID 118426595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).