7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(oxan-4-yl)-6,7-dihydro-2,6-naphthyridin-1-amine

C21H22Cl3N3O3 — CID 167095560

IUPAC7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(oxan-4-yl)-6,7-dihydro-2,6-naphthyridin-1-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3c(c(NC4CCOCC4)n2)=CC(Cl)NC=3)c1Cl
InChIInChI=1S/C21H22Cl3N3O3/c1-28-15-9-16(29-2)20(24)18(19(15)23)14-7-11-10-25-17(22)8-13(11)21(27-14)26-12-3-5-30-6-4-12/h7-10,12,17,25H,3-6H2,1-2H3,(H,26,27)
InChIKeyGNXVNGSKWPUXBY-UHFFFAOYSA-N
MW470.78 g/mol
LogP3.35
Rot. Bonds5

About 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(oxan-4-yl)-6,7-dihydro-2,6-naphthyridin-1-amine

7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(oxan-4-yl)-6,7-dihydro-2,6-naphthyridin-1-amine (PubChem CID 167095560) has the molecular formula C21H22Cl3N3O3 and a molecular weight of 470.78 g/mol. Its IUPAC name is 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(oxan-4-yl)-6,7-dihydro-2,6-naphthyridin-1-amine.

Molecular Properties

Compound Name7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(oxan-4-yl)-6,7-dihydro-2,6-naphthyridin-1-amine
PubChem CID167095560
Molecular FormulaC21H22Cl3N3O3
Molecular Weight470.78 g/mol
Exact Mass469.07
IUPAC Name7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(oxan-4-yl)-6,7-dihydro-2,6-naphthyridin-1-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3c(c(NC4CCOCC4)n2)=CC(Cl)NC=3)c1Cl
InChIInChI=1S/C21H22Cl3N3O3/c1-28-15-9-16(29-2)20(24)18(19(15)23)14-7-11-10-25-17(22)8-13(11)21(27-14)26-12-3-5-30-6-4-12/h7-10,12,17,25H,3-6H2,1-2H3,(H,26,27)
InChIKeyGNXVNGSKWPUXBY-UHFFFAOYSA-N
XLogP3.35
TPSA64.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.78
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(oxan-4-yl)-6,7-dihydro-2,6-naphthyridin-1-amine?
The IUPAC name of 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(oxan-4-yl)-6,7-dihydro-2,6-naphthyridin-1-amine (CID 167095560) is 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(oxan-4-yl)-6,7-dihydro-2,6-naphthyridin-1-amine.
What is the SMILES notation for 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(oxan-4-yl)-6,7-dihydro-2,6-naphthyridin-1-amine?
The canonical SMILES for 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(oxan-4-yl)-6,7-dihydro-2,6-naphthyridin-1-amine is COc1cc(OC)c(Cl)c(-c2cc3c(c(NC4CCOCC4)n2)=CC(Cl)NC=3)c1Cl.
What is the InChIKey of 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(oxan-4-yl)-6,7-dihydro-2,6-naphthyridin-1-amine?
The InChIKey is GNXVNGSKWPUXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl3N3O3/c1-28-15-9-16(29-2)20(24)18(19(15)23)14-7-11-10-25-17(22)8-13(11)21(27-14)26-12-3-5-30-6-4-12/h7-10,12,17,25H,3-6H2,1-2H3,(H,26,27).
What are the key properties of 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(oxan-4-yl)-6,7-dihydro-2,6-naphthyridin-1-amine?
7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(oxan-4-yl)-6,7-dihydro-2,6-naphthyridin-1-amine has a molecular weight of 470.78 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(oxan-4-yl)-6,7-dihydro-2,6-naphthyridin-1-amine is sourced from PubChem (CID 167095560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).