7-(4-hydroxybutoxy)-8-methyl-3,4-dihydro-1H-1,6-naphthyridin-2-one

C13H18N2O3 — CID 21073857

IUPAC7-(4-hydroxybutoxy)-8-methyl-3,4-dihydro-1H-1,6-naphthyridin-2-one
SMILESCc1c(OCCCCO)ncc2c1NC(=O)CC2
InChIInChI=1S/C13H18N2O3/c1-9-12-10(4-5-11(17)15-12)8-14-13(9)18-7-3-2-6-16/h8,16H,2-7H2,1H3,(H,15,17)
InChIKeyXTTLXTBISFZMBQ-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.43
Rot. Bonds5

About 7-(4-hydroxybutoxy)-8-methyl-3,4-dihydro-1H-1,6-naphthyridin-2-one

7-(4-hydroxybutoxy)-8-methyl-3,4-dihydro-1H-1,6-naphthyridin-2-one (PubChem CID 21073857) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 7-(4-hydroxybutoxy)-8-methyl-3,4-dihydro-1H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name7-(4-hydroxybutoxy)-8-methyl-3,4-dihydro-1H-1,6-naphthyridin-2-one
PubChem CID21073857
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name7-(4-hydroxybutoxy)-8-methyl-3,4-dihydro-1H-1,6-naphthyridin-2-one
SMILESCc1c(OCCCCO)ncc2c1NC(=O)CC2
InChIInChI=1S/C13H18N2O3/c1-9-12-10(4-5-11(17)15-12)8-14-13(9)18-7-3-2-6-16/h8,16H,2-7H2,1H3,(H,15,17)
InChIKeyXTTLXTBISFZMBQ-UHFFFAOYSA-N
XLogP1.43
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-hydroxybutoxy)-8-methyl-3,4-dihydro-1H-1,6-naphthyridin-2-one?
The IUPAC name of 7-(4-hydroxybutoxy)-8-methyl-3,4-dihydro-1H-1,6-naphthyridin-2-one (CID 21073857) is 7-(4-hydroxybutoxy)-8-methyl-3,4-dihydro-1H-1,6-naphthyridin-2-one.
What is the SMILES notation for 7-(4-hydroxybutoxy)-8-methyl-3,4-dihydro-1H-1,6-naphthyridin-2-one?
The canonical SMILES for 7-(4-hydroxybutoxy)-8-methyl-3,4-dihydro-1H-1,6-naphthyridin-2-one is Cc1c(OCCCCO)ncc2c1NC(=O)CC2.
What is the InChIKey of 7-(4-hydroxybutoxy)-8-methyl-3,4-dihydro-1H-1,6-naphthyridin-2-one?
The InChIKey is XTTLXTBISFZMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9-12-10(4-5-11(17)15-12)8-14-13(9)18-7-3-2-6-16/h8,16H,2-7H2,1H3,(H,15,17).
What are the key properties of 7-(4-hydroxybutoxy)-8-methyl-3,4-dihydro-1H-1,6-naphthyridin-2-one?
7-(4-hydroxybutoxy)-8-methyl-3,4-dihydro-1H-1,6-naphthyridin-2-one has a molecular weight of 250.30 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-hydroxybutoxy)-8-methyl-3,4-dihydro-1H-1,6-naphthyridin-2-one is sourced from PubChem (CID 21073857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).