3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-ethoxy-5-methyl-7,8-dihydro-1,8-naphthyridin-2-one

C25H25ClN4O2 — CID 155347764

IUPAC3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-ethoxy-5-methyl-7,8-dihydro-1,8-naphthyridin-2-one
SMILESCCOC1C=C(C)c2cc(-c3ccc(N)c(/C=N/C)c3)c(=O)n(-c3ccc(Cl)cc3)c2N1
InChIInChI=1S/C25H25ClN4O2/c1-4-32-23-11-15(2)20-13-21(16-5-10-22(27)17(12-16)14-28-3)25(31)30(24(20)29-23)19-8-6-18(26)7-9-19/h5-14,23,29H,4,27H2,1-3H3/b28-14+
InChIKeyFVTXSOCEGCYTGD-CCVNUDIWSA-N
MW448.95 g/mol
LogP4.98
Rot. Bonds5

About 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-ethoxy-5-methyl-7,8-dihydro-1,8-naphthyridin-2-one

3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-ethoxy-5-methyl-7,8-dihydro-1,8-naphthyridin-2-one (PubChem CID 155347764) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-ethoxy-5-methyl-7,8-dihydro-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-ethoxy-5-methyl-7,8-dihydro-1,8-naphthyridin-2-one
PubChem CID155347764
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC Name3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-ethoxy-5-methyl-7,8-dihydro-1,8-naphthyridin-2-one
SMILESCCOC1C=C(C)c2cc(-c3ccc(N)c(/C=N/C)c3)c(=O)n(-c3ccc(Cl)cc3)c2N1
InChIInChI=1S/C25H25ClN4O2/c1-4-32-23-11-15(2)20-13-21(16-5-10-22(27)17(12-16)14-28-3)25(31)30(24(20)29-23)19-8-6-18(26)7-9-19/h5-14,23,29H,4,27H2,1-3H3/b28-14+
InChIKeyFVTXSOCEGCYTGD-CCVNUDIWSA-N
XLogP4.98
TPSA81.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.98
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-5-methyl-7,8-dihydro-1,8-naphthyridin-2-one?
The IUPAC name of 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-ethoxy-5-methyl-7,8-dihydro-1,8-naphthyridin-2-one (CID 155347764) is 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-ethoxy-5-methyl-7,8-dihydro-1,8-naphthyridin-2-one.
What is the SMILES notation for 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-ethoxy-5-methyl-7,8-dihydro-1,8-naphthyridin-2-one?
The canonical SMILES for 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-ethoxy-5-methyl-7,8-dihydro-1,8-naphthyridin-2-one is CCOC1C=C(C)c2cc(-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-5-methyl-7,8-dihydro-1,8-naphthyridin-2-one?
The InChIKey is FVTXSOCEGCYTGD-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c1-4-32-23-11-15(2)20-13-21(16-5-10-22(27)17(12-16)14-28-3)25(31)30(24(20)29-23)19-8-6-18(26)7-9-19/h5-14,23,29H,4,27H2,1-3H3/b28-14+.
What are the key properties of 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-ethoxy-5-methyl-7,8-dihydro-1,8-naphthyridin-2-one?
3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-ethoxy-5-methyl-7,8-dihydro-1,8-naphthyridin-2-one has a molecular weight of 448.95 g/mol, XLogP of 4.98, 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-5-methyl-7,8-dihydro-1,8-naphthyridin-2-one is sourced from PubChem (CID 155347764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).