3-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-N-ethylanilino]propanenitrile

C26H27N5 — CID 67451418

IUPAC3-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-N-ethylanilino]propanenitrile
SMILESCCN(CCC#N)c1ccc(CCc2cnc3c(N)nc4cc(C)ccc4c3c2)cc1
InChIInChI=1S/C26H27N5/c1-3-31(14-4-13-27)21-10-8-19(9-11-21)6-7-20-16-23-22-12-5-18(2)15-24(22)30-26(28)25(23)29-17-20/h5,8-12,15-17H,3-4,6-7,14H2,1-2H3,(H2,28,30)
InChIKeyKCUZDTZCIGPDJP-UHFFFAOYSA-N
MW409.54 g/mol
LogP5.20
Rot. Bonds7

About 3-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-N-ethylanilino]propanenitrile

3-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-N-ethylanilino]propanenitrile (PubChem CID 67451418) has the molecular formula C26H27N5 and a molecular weight of 409.54 g/mol. Its IUPAC name is 3-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-N-ethylanilino]propanenitrile.

Molecular Properties

Compound Name3-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-N-ethylanilino]propanenitrile
PubChem CID67451418
Molecular FormulaC26H27N5
Molecular Weight409.54 g/mol
Exact Mass409.23
IUPAC Name3-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-N-ethylanilino]propanenitrile
SMILESCCN(CCC#N)c1ccc(CCc2cnc3c(N)nc4cc(C)ccc4c3c2)cc1
InChIInChI=1S/C26H27N5/c1-3-31(14-4-13-27)21-10-8-19(9-11-21)6-7-20-16-23-22-12-5-18(2)15-24(22)30-26(28)25(23)29-17-20/h5,8-12,15-17H,3-4,6-7,14H2,1-2H3,(H2,28,30)
InChIKeyKCUZDTZCIGPDJP-UHFFFAOYSA-N
XLogP5.20
TPSA78.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.54
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-N-ethylanilino]propanenitrile?
The IUPAC name of 3-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-N-ethylanilino]propanenitrile (CID 67451418) is 3-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-N-ethylanilino]propanenitrile.
What is the SMILES notation for 3-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-N-ethylanilino]propanenitrile?
The canonical SMILES for 3-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-N-ethylanilino]propanenitrile is CCN(CCC#N)c1ccc(CCc2cnc3c(N)nc4cc(C)ccc4c3c2)cc1.
What is the InChIKey of 3-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-N-ethylanilino]propanenitrile?
The InChIKey is KCUZDTZCIGPDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5/c1-3-31(14-4-13-27)21-10-8-19(9-11-21)6-7-20-16-23-22-12-5-18(2)15-24(22)30-26(28)25(23)29-17-20/h5,8-12,15-17H,3-4,6-7,14H2,1-2H3,(H2,28,30).
What are the key properties of 3-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-N-ethylanilino]propanenitrile?
3-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-N-ethylanilino]propanenitrile has a molecular weight of 409.54 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]-N-ethylanilino]propanenitrile is sourced from PubChem (CID 67451418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).