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

C27H28N4O2 — CID 155347861

IUPAC3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one
SMILESCCOC1C=Cc2cc(-c3ccc(N)c(/C=N/C)c3)c(=O)n(-c3ccc(C4CC4)cc3)c2N1
InChIInChI=1S/C27H28N4O2/c1-3-33-25-13-9-20-15-23(19-8-12-24(28)21(14-19)16-29-2)27(32)31(26(20)30-25)22-10-6-18(7-11-22)17-4-5-17/h6-17,25,30H,3-5,28H2,1-2H3/b29-16+
InChIKeyHLMCXHWTRCYABB-MUFRIFMGSA-N
MW440.55 g/mol
LogP4.81
Rot. Bonds6

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

3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one (PubChem CID 155347861) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one
PubChem CID155347861
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one
SMILESCCOC1C=Cc2cc(-c3ccc(N)c(/C=N/C)c3)c(=O)n(-c3ccc(C4CC4)cc3)c2N1
InChIInChI=1S/C27H28N4O2/c1-3-33-25-13-9-20-15-23(19-8-12-24(28)21(14-19)16-29-2)27(32)31(26(20)30-25)22-10-6-18(7-11-22)17-4-5-17/h6-17,25,30H,3-5,28H2,1-2H3/b29-16+
InChIKeyHLMCXHWTRCYABB-MUFRIFMGSA-N
XLogP4.81
TPSA81.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.81
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'}

Analyze 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one?
The IUPAC name of 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one (CID 155347861) is 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one.
What is the SMILES notation for 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one?
The canonical SMILES for 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one is CCOC1C=Cc2cc(-c3ccc(N)c(/C=N/C)c3)c(=O)n(-c3ccc(C4CC4)cc3)c2N1.
What is the InChIKey of 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one?
The InChIKey is HLMCXHWTRCYABB-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-3-33-25-13-9-20-15-23(19-8-12-24(28)21(14-19)16-29-2)27(32)31(26(20)30-25)22-10-6-18(7-11-22)17-4-5-17/h6-17,25,30H,3-5,28H2,1-2H3/b29-16+.
What are the key properties of 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one?
3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one has a molecular weight of 440.55 g/mol, XLogP of 4.81, 6 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-cyclopropylphenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one is sourced from PubChem (CID 155347861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).