4-[(6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-2-yl)oxy]butanal

C14H18N2O3 — CID 21073360

IUPAC4-[(6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-2-yl)oxy]butanal
SMILESCC1(C)Cc2ccc(OCCCC=O)nc2NC1=O
InChIInChI=1S/C14H18N2O3/c1-14(2)9-10-5-6-11(19-8-4-3-7-17)15-12(10)16-13(14)18/h5-7H,3-4,8-9H2,1-2H3,(H,15,16,18)
InChIKeyDLCDCLGLLSZOQT-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.96
Rot. Bonds5

About 4-[(6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-2-yl)oxy]butanal

4-[(6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-2-yl)oxy]butanal (PubChem CID 21073360) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[(6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-2-yl)oxy]butanal.

Molecular Properties

Compound Name4-[(6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-2-yl)oxy]butanal
PubChem CID21073360
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-[(6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-2-yl)oxy]butanal
SMILESCC1(C)Cc2ccc(OCCCC=O)nc2NC1=O
InChIInChI=1S/C14H18N2O3/c1-14(2)9-10-5-6-11(19-8-4-3-7-17)15-12(10)16-13(14)18/h5-7H,3-4,8-9H2,1-2H3,(H,15,16,18)
InChIKeyDLCDCLGLLSZOQT-UHFFFAOYSA-N
XLogP1.96
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-2-yl)oxy]butanal?
The IUPAC name of 4-[(6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-2-yl)oxy]butanal (CID 21073360) is 4-[(6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-2-yl)oxy]butanal.
What is the SMILES notation for 4-[(6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-2-yl)oxy]butanal?
The canonical SMILES for 4-[(6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-2-yl)oxy]butanal is CC1(C)Cc2ccc(OCCCC=O)nc2NC1=O.
What is the InChIKey of 4-[(6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-2-yl)oxy]butanal?
The InChIKey is DLCDCLGLLSZOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-14(2)9-10-5-6-11(19-8-4-3-7-17)15-12(10)16-13(14)18/h5-7H,3-4,8-9H2,1-2H3,(H,15,16,18).
What are the key properties of 4-[(6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-2-yl)oxy]butanal?
4-[(6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-2-yl)oxy]butanal has a molecular weight of 262.31 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-2-yl)oxy]butanal is sourced from PubChem (CID 21073360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).