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

C29H34N4O2 — CID 155732344

IUPAC3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-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(C4CC4)cc3)c2N1
InChIInChI=1S/C27H28N4O2.C2H6/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;1-2/h6-17,25,30H,3-5,28H2,1-2H3;1-2H3/b29-16+;
InChIKeyVGNOBEOGWPVRMJ-HKTWBEKXSA-N
MW470.62 g/mol
LogP5.84
Rot. Bonds6

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

3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one;ethane (PubChem CID 155732344) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 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;ethane.

Molecular Properties

Compound Name3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one;ethane
PubChem CID155732344
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-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(C4CC4)cc3)c2N1
InChIInChI=1S/C27H28N4O2.C2H6/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;1-2/h6-17,25,30H,3-5,28H2,1-2H3;1-2H3/b29-16+;
InChIKeyVGNOBEOGWPVRMJ-HKTWBEKXSA-N
XLogP5.84
TPSA81.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 55.84
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-cyclopropylphenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one;ethane?
The IUPAC name of 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one;ethane (CID 155732344) is 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-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-cyclopropylphenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one;ethane?
The canonical SMILES for 3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-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(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;ethane?
The InChIKey is VGNOBEOGWPVRMJ-HKTWBEKXSA-N. The full InChI is InChI=1S/C27H28N4O2.C2H6/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;1-2/h6-17,25,30H,3-5,28H2,1-2H3;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;ethane?
3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-cyclopropylphenyl)-7-ethoxy-7,8-dihydro-1,8-naphthyridin-2-one;ethane has a molecular weight of 470.62 g/mol, XLogP of 5.84, 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;ethane is sourced from PubChem (CID 155732344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).