3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-(oxan-3-yl)-1-N-(oxetan-3-yl)-2,6-naphthyridine-1,7-diamine

C24H26Cl2N4O4 — CID 139395977

IUPAC3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-(oxan-3-yl)-1-N-(oxetan-3-yl)-2,6-naphthyridine-1,7-diamine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(NC4CCCOC4)cc3c(NC3COC3)n2)c1Cl
InChIInChI=1S/C24H26Cl2N4O4/c1-31-18-8-19(32-2)23(26)21(22(18)25)17-6-13-9-27-20(28-14-4-3-5-33-10-14)7-16(13)24(30-17)29-15-11-34-12-15/h6-9,14-15H,3-5,10-12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyXXIGWVKNTOEMTF-UHFFFAOYSA-N
MW505.40 g/mol
LogP5.02
Rot. Bonds7

About 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-(oxan-3-yl)-1-N-(oxetan-3-yl)-2,6-naphthyridine-1,7-diamine

3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-(oxan-3-yl)-1-N-(oxetan-3-yl)-2,6-naphthyridine-1,7-diamine (PubChem CID 139395977) has the molecular formula C24H26Cl2N4O4 and a molecular weight of 505.40 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-(oxan-3-yl)-1-N-(oxetan-3-yl)-2,6-naphthyridine-1,7-diamine.

Molecular Properties

Compound Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-(oxan-3-yl)-1-N-(oxetan-3-yl)-2,6-naphthyridine-1,7-diamine
PubChem CID139395977
Molecular FormulaC24H26Cl2N4O4
Molecular Weight505.40 g/mol
Exact Mass504.13
IUPAC Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-(oxan-3-yl)-1-N-(oxetan-3-yl)-2,6-naphthyridine-1,7-diamine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(NC4CCCOC4)cc3c(NC3COC3)n2)c1Cl
InChIInChI=1S/C24H26Cl2N4O4/c1-31-18-8-19(32-2)23(26)21(22(18)25)17-6-13-9-27-20(28-14-4-3-5-33-10-14)7-16(13)24(30-17)29-15-11-34-12-15/h6-9,14-15H,3-5,10-12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyXXIGWVKNTOEMTF-UHFFFAOYSA-N
XLogP5.02
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.40
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-(oxan-3-yl)-1-N-(oxetan-3-yl)-2,6-naphthyridine-1,7-diamine?
The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-(oxan-3-yl)-1-N-(oxetan-3-yl)-2,6-naphthyridine-1,7-diamine (CID 139395977) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-(oxan-3-yl)-1-N-(oxetan-3-yl)-2,6-naphthyridine-1,7-diamine.
What is the SMILES notation for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-(oxan-3-yl)-1-N-(oxetan-3-yl)-2,6-naphthyridine-1,7-diamine?
The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-(oxan-3-yl)-1-N-(oxetan-3-yl)-2,6-naphthyridine-1,7-diamine is COc1cc(OC)c(Cl)c(-c2cc3cnc(NC4CCCOC4)cc3c(NC3COC3)n2)c1Cl.
What is the InChIKey of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-(oxan-3-yl)-1-N-(oxetan-3-yl)-2,6-naphthyridine-1,7-diamine?
The InChIKey is XXIGWVKNTOEMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O4/c1-31-18-8-19(32-2)23(26)21(22(18)25)17-6-13-9-27-20(28-14-4-3-5-33-10-14)7-16(13)24(30-17)29-15-11-34-12-15/h6-9,14-15H,3-5,10-12H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-(oxan-3-yl)-1-N-(oxetan-3-yl)-2,6-naphthyridine-1,7-diamine?
3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-(oxan-3-yl)-1-N-(oxetan-3-yl)-2,6-naphthyridine-1,7-diamine has a molecular weight of 505.40 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-(oxan-3-yl)-1-N-(oxetan-3-yl)-2,6-naphthyridine-1,7-diamine is sourced from PubChem (CID 139395977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).