4-(4-ethyl-3,5-dimethoxyphenyl)-2-methyl-6-(methylamino)-2,7-naphthyridin-1-one;3-methyloctane;thiohydroxylamine

C29H46N4O3S — CID 154670564

IUPAC4-(4-ethyl-3,5-dimethoxyphenyl)-2-methyl-6-(methylamino)-2,7-naphthyridin-1-one;3-methyloctane;thiohydroxylamine
SMILESCCCCCC(C)CC.CCc1c(OC)cc(-c2cn(C)c(=O)c3cnc(NC)cc23)cc1OC.NS
InChIInChI=1S/C20H23N3O3.C9H20.H3NS/c1-6-13-17(25-4)7-12(8-18(13)26-5)16-11-23(3)20(24)15-10-22-19(21-2)9-14(15)16;1-4-6-7-8-9(3)5-2;1-2/h7-11H,6H2,1-5H3,(H,21,22);9H,4-8H2,1-3H3;2H,1H2
InChIKeyTVRBXOPAVYWMLN-UHFFFAOYSA-N
MW530.78 g/mol
LogP6.62
Rot. Bonds10

About 4-(4-ethyl-3,5-dimethoxyphenyl)-2-methyl-6-(methylamino)-2,7-naphthyridin-1-one;3-methyloctane;thiohydroxylamine

4-(4-ethyl-3,5-dimethoxyphenyl)-2-methyl-6-(methylamino)-2,7-naphthyridin-1-one;3-methyloctane;thiohydroxylamine (PubChem CID 154670564) has the molecular formula C29H46N4O3S and a molecular weight of 530.78 g/mol. Its IUPAC name is 4-(4-ethyl-3,5-dimethoxyphenyl)-2-methyl-6-(methylamino)-2,7-naphthyridin-1-one;3-methyloctane;thiohydroxylamine.

Molecular Properties

Compound Name4-(4-ethyl-3,5-dimethoxyphenyl)-2-methyl-6-(methylamino)-2,7-naphthyridin-1-one;3-methyloctane;thiohydroxylamine
PubChem CID154670564
Molecular FormulaC29H46N4O3S
Molecular Weight530.78 g/mol
Exact Mass530.33
IUPAC Name4-(4-ethyl-3,5-dimethoxyphenyl)-2-methyl-6-(methylamino)-2,7-naphthyridin-1-one;3-methyloctane;thiohydroxylamine
SMILESCCCCCC(C)CC.CCc1c(OC)cc(-c2cn(C)c(=O)c3cnc(NC)cc23)cc1OC.NS
InChIInChI=1S/C20H23N3O3.C9H20.H3NS/c1-6-13-17(25-4)7-12(8-18(13)26-5)16-11-23(3)20(24)15-10-22-19(21-2)9-14(15)16;1-4-6-7-8-9(3)5-2;1-2/h7-11H,6H2,1-5H3,(H,21,22);9H,4-8H2,1-3H3;2H,1H2
InChIKeyTVRBXOPAVYWMLN-UHFFFAOYSA-N
XLogP6.62
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.78
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethyl-3,5-dimethoxyphenyl)-2-methyl-6-(methylamino)-2,7-naphthyridin-1-one;3-methyloctane;thiohydroxylamine?
The IUPAC name of 4-(4-ethyl-3,5-dimethoxyphenyl)-2-methyl-6-(methylamino)-2,7-naphthyridin-1-one;3-methyloctane;thiohydroxylamine (CID 154670564) is 4-(4-ethyl-3,5-dimethoxyphenyl)-2-methyl-6-(methylamino)-2,7-naphthyridin-1-one;3-methyloctane;thiohydroxylamine.
What is the SMILES notation for 4-(4-ethyl-3,5-dimethoxyphenyl)-2-methyl-6-(methylamino)-2,7-naphthyridin-1-one;3-methyloctane;thiohydroxylamine?
The canonical SMILES for 4-(4-ethyl-3,5-dimethoxyphenyl)-2-methyl-6-(methylamino)-2,7-naphthyridin-1-one;3-methyloctane;thiohydroxylamine is CCCCCC(C)CC.CCc1c(OC)cc(-c2cn(C)c(=O)c3cnc(NC)cc23)cc1OC.NS.
What is the InChIKey of 4-(4-ethyl-3,5-dimethoxyphenyl)-2-methyl-6-(methylamino)-2,7-naphthyridin-1-one;3-methyloctane;thiohydroxylamine?
The InChIKey is TVRBXOPAVYWMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3.C9H20.H3NS/c1-6-13-17(25-4)7-12(8-18(13)26-5)16-11-23(3)20(24)15-10-22-19(21-2)9-14(15)16;1-4-6-7-8-9(3)5-2;1-2/h7-11H,6H2,1-5H3,(H,21,22);9H,4-8H2,1-3H3;2H,1H2.
What are the key properties of 4-(4-ethyl-3,5-dimethoxyphenyl)-2-methyl-6-(methylamino)-2,7-naphthyridin-1-one;3-methyloctane;thiohydroxylamine?
4-(4-ethyl-3,5-dimethoxyphenyl)-2-methyl-6-(methylamino)-2,7-naphthyridin-1-one;3-methyloctane;thiohydroxylamine has a molecular weight of 530.78 g/mol, XLogP of 6.62, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-3,5-dimethoxyphenyl)-2-methyl-6-(methylamino)-2,7-naphthyridin-1-one;3-methyloctane;thiohydroxylamine is sourced from PubChem (CID 154670564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).