3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one;ethane

C26H29ClN4O2 — CID 155732342

IUPAC3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one;ethane
SMILESCC.CCOC1C=Cc2cc(-c3ccc(N)c(/C=N/C)c3)c(=O)n(-c3ccc(Cl)cc3)c2N1
InChIInChI=1S/C24H23ClN4O2.C2H6/c1-3-31-22-11-5-16-13-20(15-4-10-21(26)17(12-15)14-27-2)24(30)29(23(16)28-22)19-8-6-18(25)7-9-19;1-2/h4-14,22,28H,3,26H2,1-2H3;1-2H3/b27-14+;
InChIKeyAESLNISTBNOYIN-RRIBZKRYSA-N
MW465.00 g/mol
LogP5.62
Rot. Bonds5

About 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one;ethane

3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one;ethane (PubChem CID 155732342) has the molecular formula C26H29ClN4O2 and a molecular weight of 465.00 g/mol. Its IUPAC name is 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one;ethane.

Molecular Properties

Compound Name3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one;ethane
PubChem CID155732342
Molecular FormulaC26H29ClN4O2
Molecular Weight465.00 g/mol
Exact Mass464.20
IUPAC Name3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one;ethane
SMILESCC.CCOC1C=Cc2cc(-c3ccc(N)c(/C=N/C)c3)c(=O)n(-c3ccc(Cl)cc3)c2N1
InChIInChI=1S/C24H23ClN4O2.C2H6/c1-3-31-22-11-5-16-13-20(15-4-10-21(26)17(12-15)14-27-2)24(30)29(23(16)28-22)19-8-6-18(25)7-9-19;1-2/h4-14,22,28H,3,26H2,1-2H3;1-2H3/b27-14+;
InChIKeyAESLNISTBNOYIN-RRIBZKRYSA-N
XLogP5.62
TPSA81.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.00
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one;ethane?
The IUPAC name of 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one;ethane (CID 155732342) is 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one;ethane.
What is the SMILES notation for 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one;ethane?
The canonical SMILES for 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one;ethane is CC.CCOC1C=Cc2cc(-c3ccc(N)c(/C=N/C)c3)c(=O)n(-c3ccc(Cl)cc3)c2N1.
What is the InChIKey of 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one;ethane?
The InChIKey is AESLNISTBNOYIN-RRIBZKRYSA-N. The full InChI is InChI=1S/C24H23ClN4O2.C2H6/c1-3-31-22-11-5-16-13-20(15-4-10-21(26)17(12-15)14-27-2)24(30)29(23(16)28-22)19-8-6-18(25)7-9-19;1-2/h4-14,22,28H,3,26H2,1-2H3;1-2H3/b27-14+;.
What are the key properties of 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one;ethane?
3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one;ethane has a molecular weight of 465.00 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one;ethane is sourced from PubChem (CID 155732342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).