7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-ethyl-1,6-naphthyridin-2-one

C28H40N4O3 — CID 22124658

IUPAC7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-ethyl-1,6-naphthyridin-2-one
SMILESCCN(CC)CCCCNc1cc2c(cn1)cc(-c1c(C)c(OC)cc(OC)c1C)c(=O)n2CC
InChIInChI=1S/C28H40N4O3/c1-8-31(9-2)14-12-11-13-29-26-16-23-21(18-30-26)15-22(28(33)32(23)10-3)27-19(4)24(34-6)17-25(35-7)20(27)5/h15-18H,8-14H2,1-7H3,(H,29,30)
InChIKeyLKTRHJQMXVXUMT-UHFFFAOYSA-N
MW480.65 g/mol
LogP5.25
Rot. Bonds12

About 7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-ethyl-1,6-naphthyridin-2-one

7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-ethyl-1,6-naphthyridin-2-one (PubChem CID 22124658) has the molecular formula C28H40N4O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is 7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-ethyl-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-ethyl-1,6-naphthyridin-2-one
PubChem CID22124658
Molecular FormulaC28H40N4O3
Molecular Weight480.65 g/mol
Exact Mass480.31
IUPAC Name7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-ethyl-1,6-naphthyridin-2-one
SMILESCCN(CC)CCCCNc1cc2c(cn1)cc(-c1c(C)c(OC)cc(OC)c1C)c(=O)n2CC
InChIInChI=1S/C28H40N4O3/c1-8-31(9-2)14-12-11-13-29-26-16-23-21(18-30-26)15-22(28(33)32(23)10-3)27-19(4)24(34-6)17-25(35-7)20(27)5/h15-18H,8-14H2,1-7H3,(H,29,30)
InChIKeyLKTRHJQMXVXUMT-UHFFFAOYSA-N
XLogP5.25
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(diethylamino)butylamino]-3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-ethyl-1,6-naphthyridin-2-one?
The IUPAC name of 7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-ethyl-1,6-naphthyridin-2-one (CID 22124658) is 7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-ethyl-1,6-naphthyridin-2-one.
What is the SMILES notation for 7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-ethyl-1,6-naphthyridin-2-one?
The canonical SMILES for 7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-ethyl-1,6-naphthyridin-2-one is CCN(CC)CCCCNc1cc2c(cn1)cc(-c1c(C)c(OC)cc(OC)c1C)c(=O)n2CC.
What is the InChIKey of 7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-ethyl-1,6-naphthyridin-2-one?
The InChIKey is LKTRHJQMXVXUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O3/c1-8-31(9-2)14-12-11-13-29-26-16-23-21(18-30-26)15-22(28(33)32(23)10-3)27-19(4)24(34-6)17-25(35-7)20(27)5/h15-18H,8-14H2,1-7H3,(H,29,30).
What are the key properties of 7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-ethyl-1,6-naphthyridin-2-one?
7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-ethyl-1,6-naphthyridin-2-one has a molecular weight of 480.65 g/mol, XLogP of 5.25, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-ethyl-1,6-naphthyridin-2-one is sourced from PubChem (CID 22124658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).