4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile

C21H20N4 — CID 123405869

IUPAC4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile
SMILESC=CC=C(N=C)c1cc(CN2CCc3ncccc3C2)ccc1C#N
InChIInChI=1S/C21H20N4/c1-3-5-21(23-2)19-12-16(7-8-17(19)13-22)14-25-11-9-20-18(15-25)6-4-10-24-20/h3-8,10,12H,1-2,9,11,14-15H2
InChIKeyQOKCOMWLMWMIOP-UHFFFAOYSA-N
MW328.42 g/mol
LogP3.74
Rot. Bonds5

About 4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile

4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile (PubChem CID 123405869) has the molecular formula C21H20N4 and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile.

Molecular Properties

Compound Name4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile
PubChem CID123405869
Molecular FormulaC21H20N4
Molecular Weight328.42 g/mol
Exact Mass328.17
IUPAC Name4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile
SMILESC=CC=C(N=C)c1cc(CN2CCc3ncccc3C2)ccc1C#N
InChIInChI=1S/C21H20N4/c1-3-5-21(23-2)19-12-16(7-8-17(19)13-22)14-25-11-9-20-18(15-25)6-4-10-24-20/h3-8,10,12H,1-2,9,11,14-15H2
InChIKeyQOKCOMWLMWMIOP-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'}

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Related Compounds

4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile
CID 123769323
6-[(2E)-2-ethenylpenta-2,4-dienyl]-7,8-dihydro-5H-1,6-naphthyridine
CID 177022160
7-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-6,8-dihydro-5H-1,7-naphthyridine
CID 155400140
1-[[4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)phenyl]methoxy]piperidine-2,6-dione
CID 154000672
4-(1,3-dihydroisoindol-2-ylmethyl)pyridine-2-carbonitrile
CID 63885388
3-[5-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenyl]pyridine-2-carbonitrile
CID 170513298
6-benzyl-2-ethylsulfanyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 930508
[4-(aminomethyl)phenyl]-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
CID 60861567
2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017935
2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b][1,6]naphthyridine
CID 24731662
2-methoxy-5-[(5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 65344217
2-[(3-nitrosophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 89303739

Frequently Asked Questions

What is the IUPAC name of 4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile?
The IUPAC name of 4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile (CID 123405869) is 4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile.
What is the SMILES notation for 4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile?
The canonical SMILES for 4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile is C=CC=C(N=C)c1cc(CN2CCc3ncccc3C2)ccc1C#N.
What is the InChIKey of 4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile?
The InChIKey is QOKCOMWLMWMIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4/c1-3-5-21(23-2)19-12-16(7-8-17(19)13-22)14-25-11-9-20-18(15-25)6-4-10-24-20/h3-8,10,12H,1-2,9,11,14-15H2.
What are the key properties of 4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile?
4-(7,8-dihydro-5H-1,6-naphthyridin-6-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-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-2-[1-(methylideneamino)buta-1,3-dienyl]benzonitrile is sourced from PubChem (CID 123405869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).