3-[4-amino-3-(methyliminomethyl)phenyl]-7-ethoxy-1-(6-methyl-1,2-dihydropyridin-3-yl)-7,8-dihydro-1,8-naphthyridin-2-one

C24H27N5O2 — CID 155347698

IUPAC3-[4-amino-3-(methyliminomethyl)phenyl]-7-ethoxy-1-(6-methyl-1,2-dihydropyridin-3-yl)-7,8-dihydro-1,8-naphthyridin-2-one
SMILESCCOC1C=Cc2cc(-c3ccc(N)c(/C=N/C)c3)c(=O)n(C3=CC=C(C)NC3)c2N1
InChIInChI=1S/C24H27N5O2/c1-4-31-22-10-7-17-12-20(16-6-9-21(25)18(11-16)13-26-3)24(30)29(23(17)28-22)19-8-5-15(2)27-14-19/h5-13,22,27-28H,4,14,25H2,1-3H3/b26-13+
InChIKeyXRZLVNKHYFDAIO-LGJNPRDNSA-N
MW417.51 g/mol
LogP3.30
Rot. Bonds5

About 3-[4-amino-3-(methyliminomethyl)phenyl]-7-ethoxy-1-(6-methyl-1,2-dihydropyridin-3-yl)-7,8-dihydro-1,8-naphthyridin-2-one

3-[4-amino-3-(methyliminomethyl)phenyl]-7-ethoxy-1-(6-methyl-1,2-dihydropyridin-3-yl)-7,8-dihydro-1,8-naphthyridin-2-one (PubChem CID 155347698) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-[4-amino-3-(methyliminomethyl)phenyl]-7-ethoxy-1-(6-methyl-1,2-dihydropyridin-3-yl)-7,8-dihydro-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name3-[4-amino-3-(methyliminomethyl)phenyl]-7-ethoxy-1-(6-methyl-1,2-dihydropyridin-3-yl)-7,8-dihydro-1,8-naphthyridin-2-one
PubChem CID155347698
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name3-[4-amino-3-(methyliminomethyl)phenyl]-7-ethoxy-1-(6-methyl-1,2-dihydropyridin-3-yl)-7,8-dihydro-1,8-naphthyridin-2-one
SMILESCCOC1C=Cc2cc(-c3ccc(N)c(/C=N/C)c3)c(=O)n(C3=CC=C(C)NC3)c2N1
InChIInChI=1S/C24H27N5O2/c1-4-31-22-10-7-17-12-20(16-6-9-21(25)18(11-16)13-26-3)24(30)29(23(17)28-22)19-8-5-15(2)27-14-19/h5-13,22,27-28H,4,14,25H2,1-3H3/b26-13+
InChIKeyXRZLVNKHYFDAIO-LGJNPRDNSA-N
XLogP3.30
TPSA93.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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]-7-ethoxy-1-(6-methyl-1,2-dihydropyridin-3-yl)-7,8-dihydro-1,8-naphthyridin-2-one?
The IUPAC name of 3-[4-amino-3-(methyliminomethyl)phenyl]-7-ethoxy-1-(6-methyl-1,2-dihydropyridin-3-yl)-7,8-dihydro-1,8-naphthyridin-2-one (CID 155347698) is 3-[4-amino-3-(methyliminomethyl)phenyl]-7-ethoxy-1-(6-methyl-1,2-dihydropyridin-3-yl)-7,8-dihydro-1,8-naphthyridin-2-one.
What is the SMILES notation for 3-[4-amino-3-(methyliminomethyl)phenyl]-7-ethoxy-1-(6-methyl-1,2-dihydropyridin-3-yl)-7,8-dihydro-1,8-naphthyridin-2-one?
The canonical SMILES for 3-[4-amino-3-(methyliminomethyl)phenyl]-7-ethoxy-1-(6-methyl-1,2-dihydropyridin-3-yl)-7,8-dihydro-1,8-naphthyridin-2-one is CCOC1C=Cc2cc(-c3ccc(N)c(/C=N/C)c3)c(=O)n(C3=CC=C(C)NC3)c2N1.
What is the InChIKey of 3-[4-amino-3-(methyliminomethyl)phenyl]-7-ethoxy-1-(6-methyl-1,2-dihydropyridin-3-yl)-7,8-dihydro-1,8-naphthyridin-2-one?
The InChIKey is XRZLVNKHYFDAIO-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-4-31-22-10-7-17-12-20(16-6-9-21(25)18(11-16)13-26-3)24(30)29(23(17)28-22)19-8-5-15(2)27-14-19/h5-13,22,27-28H,4,14,25H2,1-3H3/b26-13+.
What are the key properties of 3-[4-amino-3-(methyliminomethyl)phenyl]-7-ethoxy-1-(6-methyl-1,2-dihydropyridin-3-yl)-7,8-dihydro-1,8-naphthyridin-2-one?
3-[4-amino-3-(methyliminomethyl)phenyl]-7-ethoxy-1-(6-methyl-1,2-dihydropyridin-3-yl)-7,8-dihydro-1,8-naphthyridin-2-one has a molecular weight of 417.51 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(methyliminomethyl)phenyl]-7-ethoxy-1-(6-methyl-1,2-dihydropyridin-3-yl)-7,8-dihydro-1,8-naphthyridin-2-one is sourced from PubChem (CID 155347698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).