4-[(3E,5Z)-5-methoxyhepta-1,3,5-trien-3-yl]-2-methyl-2,7-naphthyridin-1-one

C17H18N2O2 — CID 154672591

IUPAC4-[(3E,5Z)-5-methoxyhepta-1,3,5-trien-3-yl]-2-methyl-2,7-naphthyridin-1-one
SMILESC=C/C(=C\C(=C\C)OC)c1cn(C)c(=O)c2cnccc12
InChIInChI=1S/C17H18N2O2/c1-5-12(9-13(6-2)21-4)16-11-19(3)17(20)15-10-18-8-7-14(15)16/h5-11H,1H2,2-4H3/b12-9+,13-6-
InChIKeyTYCPKIBFPUAFMB-LREUKMEISA-N
MW282.34 g/mol
LogP3.05
Rot. Bonds4

About 4-[(3E,5Z)-5-methoxyhepta-1,3,5-trien-3-yl]-2-methyl-2,7-naphthyridin-1-one

4-[(3E,5Z)-5-methoxyhepta-1,3,5-trien-3-yl]-2-methyl-2,7-naphthyridin-1-one (PubChem CID 154672591) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[(3E,5Z)-5-methoxyhepta-1,3,5-trien-3-yl]-2-methyl-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name4-[(3E,5Z)-5-methoxyhepta-1,3,5-trien-3-yl]-2-methyl-2,7-naphthyridin-1-one
PubChem CID154672591
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name4-[(3E,5Z)-5-methoxyhepta-1,3,5-trien-3-yl]-2-methyl-2,7-naphthyridin-1-one
SMILESC=C/C(=C\C(=C\C)OC)c1cn(C)c(=O)c2cnccc12
InChIInChI=1S/C17H18N2O2/c1-5-12(9-13(6-2)21-4)16-11-19(3)17(20)15-10-18-8-7-14(15)16/h5-11H,1H2,2-4H3/b12-9+,13-6-
InChIKeyTYCPKIBFPUAFMB-LREUKMEISA-N
XLogP3.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5Z)-5-methoxyhepta-1,3,5-trien-3-yl]-2-methyl-2,7-naphthyridin-1-one?
The IUPAC name of 4-[(3E,5Z)-5-methoxyhepta-1,3,5-trien-3-yl]-2-methyl-2,7-naphthyridin-1-one (CID 154672591) is 4-[(3E,5Z)-5-methoxyhepta-1,3,5-trien-3-yl]-2-methyl-2,7-naphthyridin-1-one.
What is the SMILES notation for 4-[(3E,5Z)-5-methoxyhepta-1,3,5-trien-3-yl]-2-methyl-2,7-naphthyridin-1-one?
The canonical SMILES for 4-[(3E,5Z)-5-methoxyhepta-1,3,5-trien-3-yl]-2-methyl-2,7-naphthyridin-1-one is C=C/C(=C\C(=C\C)OC)c1cn(C)c(=O)c2cnccc12.
What is the InChIKey of 4-[(3E,5Z)-5-methoxyhepta-1,3,5-trien-3-yl]-2-methyl-2,7-naphthyridin-1-one?
The InChIKey is TYCPKIBFPUAFMB-LREUKMEISA-N. The full InChI is InChI=1S/C17H18N2O2/c1-5-12(9-13(6-2)21-4)16-11-19(3)17(20)15-10-18-8-7-14(15)16/h5-11H,1H2,2-4H3/b12-9+,13-6-.
What are the key properties of 4-[(3E,5Z)-5-methoxyhepta-1,3,5-trien-3-yl]-2-methyl-2,7-naphthyridin-1-one?
4-[(3E,5Z)-5-methoxyhepta-1,3,5-trien-3-yl]-2-methyl-2,7-naphthyridin-1-one has a molecular weight of 282.34 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5Z)-5-methoxyhepta-1,3,5-trien-3-yl]-2-methyl-2,7-naphthyridin-1-one is sourced from PubChem (CID 154672591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).