N-[2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]phenyl]-N-methylprop-2-enamide

C28H25Cl2N3O4 — CID 118232118

IUPACN-[2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]phenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1ccccc1-c1cc2c(cn1)cc(-c1c(Cl)c(OC)cc(OC)c1Cl)c(=O)n2CC
InChIInChI=1S/C28H25Cl2N3O4/c1-6-24(34)32(3)20-11-9-8-10-17(20)19-13-21-16(15-31-19)12-18(28(35)33(21)7-2)25-26(29)22(36-4)14-23(37-5)27(25)30/h6,8-15H,1,7H2,2-5H3
InChIKeyXFSZPZSBCWMYLJ-UHFFFAOYSA-N
MW538.43 g/mol
LogP6.22
Rot. Bonds7

About N-[2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]phenyl]-N-methylprop-2-enamide

N-[2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]phenyl]-N-methylprop-2-enamide (PubChem CID 118232118) has the molecular formula C28H25Cl2N3O4 and a molecular weight of 538.43 g/mol. Its IUPAC name is N-[2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]phenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]phenyl]-N-methylprop-2-enamide
PubChem CID118232118
Molecular FormulaC28H25Cl2N3O4
Molecular Weight538.43 g/mol
Exact Mass537.12
IUPAC NameN-[2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]phenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1ccccc1-c1cc2c(cn1)cc(-c1c(Cl)c(OC)cc(OC)c1Cl)c(=O)n2CC
InChIInChI=1S/C28H25Cl2N3O4/c1-6-24(34)32(3)20-11-9-8-10-17(20)19-13-21-16(15-31-19)12-18(28(35)33(21)7-2)25-26(29)22(36-4)14-23(37-5)27(25)30/h6,8-15H,1,7H2,2-5H3
InChIKeyXFSZPZSBCWMYLJ-UHFFFAOYSA-N
XLogP6.22
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.43
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]phenyl]-N-methylprop-2-enamide?
The IUPAC name of N-[2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]phenyl]-N-methylprop-2-enamide (CID 118232118) is N-[2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]phenyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]phenyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]phenyl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1ccccc1-c1cc2c(cn1)cc(-c1c(Cl)c(OC)cc(OC)c1Cl)c(=O)n2CC.
What is the InChIKey of N-[2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]phenyl]-N-methylprop-2-enamide?
The InChIKey is XFSZPZSBCWMYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N3O4/c1-6-24(34)32(3)20-11-9-8-10-17(20)19-13-21-16(15-31-19)12-18(28(35)33(21)7-2)25-26(29)22(36-4)14-23(37-5)27(25)30/h6,8-15H,1,7H2,2-5H3.
What are the key properties of N-[2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]phenyl]-N-methylprop-2-enamide?
N-[2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]phenyl]-N-methylprop-2-enamide has a molecular weight of 538.43 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 118232118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).