7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(3-methoxyazetidin-1-yl)-2,6-naphthyridine

C20H18Cl3N3O3 — CID 139385138

IUPAC7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(3-methoxyazetidin-1-yl)-2,6-naphthyridine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Cl)cc3c(N3CC(OC)C3)n2)c1Cl
InChIInChI=1S/C20H18Cl3N3O3/c1-27-11-8-26(9-11)20-12-5-16(21)24-7-10(12)4-13(25-20)17-18(22)14(28-2)6-15(29-3)19(17)23/h4-7,11H,8-9H2,1-3H3
InChIKeyYKYKCJVKMMFPLR-UHFFFAOYSA-N
MW454.74 g/mol
LogP5.11
Rot. Bonds5

About 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(3-methoxyazetidin-1-yl)-2,6-naphthyridine

7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(3-methoxyazetidin-1-yl)-2,6-naphthyridine (PubChem CID 139385138) has the molecular formula C20H18Cl3N3O3 and a molecular weight of 454.74 g/mol. Its IUPAC name is 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(3-methoxyazetidin-1-yl)-2,6-naphthyridine.

Molecular Properties

Compound Name7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(3-methoxyazetidin-1-yl)-2,6-naphthyridine
PubChem CID139385138
Molecular FormulaC20H18Cl3N3O3
Molecular Weight454.74 g/mol
Exact Mass453.04
IUPAC Name7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(3-methoxyazetidin-1-yl)-2,6-naphthyridine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Cl)cc3c(N3CC(OC)C3)n2)c1Cl
InChIInChI=1S/C20H18Cl3N3O3/c1-27-11-8-26(9-11)20-12-5-16(21)24-7-10(12)4-13(25-20)17-18(22)14(28-2)6-15(29-3)19(17)23/h4-7,11H,8-9H2,1-3H3
InChIKeyYKYKCJVKMMFPLR-UHFFFAOYSA-N
XLogP5.11
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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)-1-(3-methoxyazetidin-1-yl)-2,6-naphthyridine?
The IUPAC name of 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(3-methoxyazetidin-1-yl)-2,6-naphthyridine (CID 139385138) is 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(3-methoxyazetidin-1-yl)-2,6-naphthyridine.
What is the SMILES notation for 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(3-methoxyazetidin-1-yl)-2,6-naphthyridine?
The canonical SMILES for 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(3-methoxyazetidin-1-yl)-2,6-naphthyridine is COc1cc(OC)c(Cl)c(-c2cc3cnc(Cl)cc3c(N3CC(OC)C3)n2)c1Cl.
What is the InChIKey of 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(3-methoxyazetidin-1-yl)-2,6-naphthyridine?
The InChIKey is YKYKCJVKMMFPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl3N3O3/c1-27-11-8-26(9-11)20-12-5-16(21)24-7-10(12)4-13(25-20)17-18(22)14(28-2)6-15(29-3)19(17)23/h4-7,11H,8-9H2,1-3H3.
What are the key properties of 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(3-methoxyazetidin-1-yl)-2,6-naphthyridine?
7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(3-methoxyazetidin-1-yl)-2,6-naphthyridine has a molecular weight of 454.74 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 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)-1-(3-methoxyazetidin-1-yl)-2,6-naphthyridine is sourced from PubChem (CID 139385138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).