4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile

C21H20N4 — CID 123769323

IUPAC4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile
SMILESC=CC=C(N=C)c1cc(CN2CCc3cnccc3C2)ccc1C#N
InChIInChI=1S/C21H20N4/c1-3-4-21(23-2)20-11-16(5-6-17(20)12-22)14-25-10-8-18-13-24-9-7-19(18)15-25/h3-7,9,11,13H,1-2,8,10,14-15H2
InChIKeyCIQCSCSCMURSPW-UHFFFAOYSA-N
MW328.42 g/mol
LogP3.74
Rot. Bonds5

About 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile

4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile (PubChem CID 123769323) has the molecular formula C21H20N4 and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile
PubChem CID123769323
Molecular FormulaC21H20N4
Molecular Weight328.42 g/mol
Exact Mass328.17
IUPAC Name4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile
SMILESC=CC=C(N=C)c1cc(CN2CCc3cnccc3C2)ccc1C#N
InChIInChI=1S/C21H20N4/c1-3-4-21(23-2)20-11-16(5-6-17(20)12-22)14-25-10-8-18-13-24-9-7-19(18)15-25/h3-7,9,11,13H,1-2,8,10,14-15H2
InChIKeyCIQCSCSCMURSPW-UHFFFAOYSA-N
XLogP3.74
TPSA52.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile 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 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile?
The IUPAC name of 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile (CID 123769323) is 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile.
What is the SMILES notation for 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile?
The canonical SMILES for 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile is C=CC=C(N=C)c1cc(CN2CCc3cnccc3C2)ccc1C#N.
What is the InChIKey of 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile?
The InChIKey is CIQCSCSCMURSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4/c1-3-4-21(23-2)20-11-16(5-6-17(20)12-22)14-25-10-8-18-13-24-9-7-19(18)15-25/h3-7,9,11,13H,1-2,8,10,14-15H2.
What are the key properties of 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile?
4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile has a molecular weight of 328.42 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile is sourced from PubChem (CID 123769323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).