3-[8-[N-(pyridin-2-ylmethyl)anilino]isoquinolin-3-yl]benzonitrile

C28H20N4 — CID 90425093

IUPAC3-[8-[N-(pyridin-2-ylmethyl)anilino]isoquinolin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc3cccc(N(Cc4ccccn4)c4ccccc4)c3cn2)c1
InChIInChI=1S/C28H20N4/c29-18-21-8-6-10-23(16-21)27-17-22-9-7-14-28(26(22)19-31-27)32(25-12-2-1-3-13-25)20-24-11-4-5-15-30-24/h1-17,19H,20H2
InChIKeyOCPINQOGFFFONB-UHFFFAOYSA-N
MW412.50 g/mol
LogP6.51
Rot. Bonds5

About 3-[8-[N-(pyridin-2-ylmethyl)anilino]isoquinolin-3-yl]benzonitrile

3-[8-[N-(pyridin-2-ylmethyl)anilino]isoquinolin-3-yl]benzonitrile (PubChem CID 90425093) has the molecular formula C28H20N4 and a molecular weight of 412.50 g/mol. Its IUPAC name is 3-[8-[N-(pyridin-2-ylmethyl)anilino]isoquinolin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-[N-(pyridin-2-ylmethyl)anilino]isoquinolin-3-yl]benzonitrile
PubChem CID90425093
Molecular FormulaC28H20N4
Molecular Weight412.50 g/mol
Exact Mass412.17
IUPAC Name3-[8-[N-(pyridin-2-ylmethyl)anilino]isoquinolin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc3cccc(N(Cc4ccccn4)c4ccccc4)c3cn2)c1
InChIInChI=1S/C28H20N4/c29-18-21-8-6-10-23(16-21)27-17-22-9-7-14-28(26(22)19-31-27)32(25-12-2-1-3-13-25)20-24-11-4-5-15-30-24/h1-17,19H,20H2
InChIKeyOCPINQOGFFFONB-UHFFFAOYSA-N
XLogP6.51
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.50
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(pyridin-2-ylmethyl)-1,3-thiazol-4-yl]benzonitrile
CID 63152380
3-(3-cyanophenyl)-5-[6-(pyridin-2-ylmethyl)-2-pyridinyl]benzonitrile
CID 58004350
N-phenyl-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
CID 141149663
3-(pyridin-2-ylmethoxy)benzonitrile
CID 24695986
3-(5,6-diphenylpyrazin-2-yl)benzonitrile
CID 66672885
4-[N-naphthalen-1-yl-4-(7-pyridin-2-ylpyren-2-yl)anilino]benzonitrile
CID 90308102
3-[4,6-diamino-5-(pyridin-2-ylmethyldiazenyl)-2-pyridinyl]benzonitrile
CID 164828706
N-[3-[5-methyl-4-(4-phenylphenyl)-2-pyridinyl]phenyl]-N-(3-phenyl-5-pyridin-2-ylphenyl)naphthalen-1-amine
CID 140908634
3-phenyl-5-(3-pyridin-2-ylphenyl)benzonitrile
CID 90393137
benzonitrile;dichloroplatinum;bis(2,4-dimethyl-N,N-bis[3-(5-methyl-4-naphthalen-2-yl-2-pyridinyl)phenyl]-6-phenylaniline)
CID 159870963
N,N-bis[3-(5-methyl-4-naphthalen-2-yl-2-pyridinyl)phenyl]naphthalen-1-amine
CID 140908506
3-[methyl(naphthalen-1-yl)amino]benzonitrile
CID 70645311

Frequently Asked Questions

What is the IUPAC name of 3-[8-[N-(pyridin-2-ylmethyl)anilino]isoquinolin-3-yl]benzonitrile?
The IUPAC name of 3-[8-[N-(pyridin-2-ylmethyl)anilino]isoquinolin-3-yl]benzonitrile (CID 90425093) is 3-[8-[N-(pyridin-2-ylmethyl)anilino]isoquinolin-3-yl]benzonitrile.
What is the SMILES notation for 3-[8-[N-(pyridin-2-ylmethyl)anilino]isoquinolin-3-yl]benzonitrile?
The canonical SMILES for 3-[8-[N-(pyridin-2-ylmethyl)anilino]isoquinolin-3-yl]benzonitrile is N#Cc1cccc(-c2cc3cccc(N(Cc4ccccn4)c4ccccc4)c3cn2)c1.
What is the InChIKey of 3-[8-[N-(pyridin-2-ylmethyl)anilino]isoquinolin-3-yl]benzonitrile?
The InChIKey is OCPINQOGFFFONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4/c29-18-21-8-6-10-23(16-21)27-17-22-9-7-14-28(26(22)19-31-27)32(25-12-2-1-3-13-25)20-24-11-4-5-15-30-24/h1-17,19H,20H2.
What are the key properties of 3-[8-[N-(pyridin-2-ylmethyl)anilino]isoquinolin-3-yl]benzonitrile?
3-[8-[N-(pyridin-2-ylmethyl)anilino]isoquinolin-3-yl]benzonitrile has a molecular weight of 412.50 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[N-(pyridin-2-ylmethyl)anilino]isoquinolin-3-yl]benzonitrile is sourced from PubChem (CID 90425093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).