3-[[8-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-2,6-naphthyridin-3-yl]oxy]-N,N-diethylpropan-1-amine

C21H27Cl2N3O — CID 15983706

IUPAC3-[[8-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-2,6-naphthyridin-3-yl]oxy]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCOc1cc2c(cn1)C(c1ccc(Cl)c(Cl)c1)CNC2
InChIInChI=1S/C21H27Cl2N3O/c1-3-26(4-2)8-5-9-27-21-11-16-12-24-13-17(18(16)14-25-21)15-6-7-19(22)20(23)10-15/h6-7,10-11,14,17,24H,3-5,8-9,12-13H2,1-2H3
InChIKeyJQKPNPNQXMEIDL-UHFFFAOYSA-N
MW408.37 g/mol
LogP4.73
Rot. Bonds8

About 3-[[8-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-2,6-naphthyridin-3-yl]oxy]-N,N-diethylpropan-1-amine

3-[[8-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-2,6-naphthyridin-3-yl]oxy]-N,N-diethylpropan-1-amine (PubChem CID 15983706) has the molecular formula C21H27Cl2N3O and a molecular weight of 408.37 g/mol. Its IUPAC name is 3-[[8-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-2,6-naphthyridin-3-yl]oxy]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[[8-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-2,6-naphthyridin-3-yl]oxy]-N,N-diethylpropan-1-amine
PubChem CID15983706
Molecular FormulaC21H27Cl2N3O
Molecular Weight408.37 g/mol
Exact Mass407.15
IUPAC Name3-[[8-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-2,6-naphthyridin-3-yl]oxy]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCOc1cc2c(cn1)C(c1ccc(Cl)c(Cl)c1)CNC2
InChIInChI=1S/C21H27Cl2N3O/c1-3-26(4-2)8-5-9-27-21-11-16-12-24-13-17(18(16)14-25-21)15-6-7-19(22)20(23)10-15/h6-7,10-11,14,17,24H,3-5,8-9,12-13H2,1-2H3
InChIKeyJQKPNPNQXMEIDL-UHFFFAOYSA-N
XLogP4.73
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 54.73
H-Bond Donors ≤ 51
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 3-[[8-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-2,6-naphthyridin-3-yl]oxy]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[[8-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-2,6-naphthyridin-3-yl]oxy]-N,N-diethylpropan-1-amine (CID 15983706) is 3-[[8-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-2,6-naphthyridin-3-yl]oxy]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[[8-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-2,6-naphthyridin-3-yl]oxy]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[[8-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-2,6-naphthyridin-3-yl]oxy]-N,N-diethylpropan-1-amine is CCN(CC)CCCOc1cc2c(cn1)C(c1ccc(Cl)c(Cl)c1)CNC2.
What is the InChIKey of 3-[[8-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-2,6-naphthyridin-3-yl]oxy]-N,N-diethylpropan-1-amine?
The InChIKey is JQKPNPNQXMEIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N3O/c1-3-26(4-2)8-5-9-27-21-11-16-12-24-13-17(18(16)14-25-21)15-6-7-19(22)20(23)10-15/h6-7,10-11,14,17,24H,3-5,8-9,12-13H2,1-2H3.
What are the key properties of 3-[[8-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-2,6-naphthyridin-3-yl]oxy]-N,N-diethylpropan-1-amine?
3-[[8-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-2,6-naphthyridin-3-yl]oxy]-N,N-diethylpropan-1-amine has a molecular weight of 408.37 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-2,6-naphthyridin-3-yl]oxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 15983706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).