4-[[[4-(aziridin-2-yl)phenyl]-pyridin-3-ylmethoxy]methyl]-2-naphthalen-1-ylbenzonitrile

C32H25N3O — CID 142093914

IUPAC4-[[[4-(aziridin-2-yl)phenyl]-pyridin-3-ylmethoxy]methyl]-2-naphthalen-1-ylbenzonitrile
SMILESN#Cc1ccc(COC(c2ccc(C3CN3)cc2)c2cccnc2)cc1-c1cccc2ccccc12
InChIInChI=1S/C32H25N3O/c33-18-26-11-10-22(17-30(26)29-9-3-6-23-5-1-2-8-28(23)29)21-36-32(27-7-4-16-34-19-27)25-14-12-24(13-15-25)31-20-35-31/h1-17,19,31-32,35H,20-21H2
InChIKeyFTWSXDDSCRHDBN-UHFFFAOYSA-N
MW467.57 g/mol
LogP6.72
Rot. Bonds7

About 4-[[[4-(aziridin-2-yl)phenyl]-pyridin-3-ylmethoxy]methyl]-2-naphthalen-1-ylbenzonitrile

4-[[[4-(aziridin-2-yl)phenyl]-pyridin-3-ylmethoxy]methyl]-2-naphthalen-1-ylbenzonitrile (PubChem CID 142093914) has the molecular formula C32H25N3O and a molecular weight of 467.57 g/mol. Its IUPAC name is 4-[[[4-(aziridin-2-yl)phenyl]-pyridin-3-ylmethoxy]methyl]-2-naphthalen-1-ylbenzonitrile.

Molecular Properties

Compound Name4-[[[4-(aziridin-2-yl)phenyl]-pyridin-3-ylmethoxy]methyl]-2-naphthalen-1-ylbenzonitrile
PubChem CID142093914
Molecular FormulaC32H25N3O
Molecular Weight467.57 g/mol
Exact Mass467.20
IUPAC Name4-[[[4-(aziridin-2-yl)phenyl]-pyridin-3-ylmethoxy]methyl]-2-naphthalen-1-ylbenzonitrile
SMILESN#Cc1ccc(COC(c2ccc(C3CN3)cc2)c2cccnc2)cc1-c1cccc2ccccc12
InChIInChI=1S/C32H25N3O/c33-18-26-11-10-22(17-30(26)29-9-3-6-23-5-1-2-8-28(23)29)21-36-32(27-7-4-16-34-19-27)25-14-12-24(13-15-25)31-20-35-31/h1-17,19,31-32,35H,20-21H2
InChIKeyFTWSXDDSCRHDBN-UHFFFAOYSA-N
XLogP6.72
TPSA67.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-naphthalen-1-yl-4-[pyridin-3-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile
CID 142094152
2-(2-methoxyphenyl)-4-[phenylmethoxy(pyridin-3-yl)methyl]benzonitrile
CID 59877510
4-[[[[4-cyano-3-(2-methylphenyl)phenyl]-pyridin-3-ylmethyl]amino]methyl]-2-(2-methylphenyl)benzonitrile
CID 142093896
4-[(3-chlorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride
CID 70132734
3-naphthalen-1-ylpyridine-4-carbonitrile
CID 45123369
4-cyano-N-[(4-cyano-3-naphthalen-1-ylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 142094132
3-[phenyl-[(4-phenylphenyl)methoxy]methyl]pyridine
CID 13236918
4-[[4-cyano-3-naphthalen-1-yl-N-(pyridin-3-ylmethyl)anilino]methyl]benzoic acid
CID 142094227
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-quinolin-8-ylbenzonitrile
CID 70132180
4-[(3,4-difluorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride
CID 70132816
4-[[(1-benzylpiperidin-4-yl)amino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;trihydrochloride
CID 70135125
5-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-3-naphthalen-1-ylpyridine-2-carbonitrile
CID 142093903

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(aziridin-2-yl)phenyl]-pyridin-3-ylmethoxy]methyl]-2-naphthalen-1-ylbenzonitrile?
The IUPAC name of 4-[[[4-(aziridin-2-yl)phenyl]-pyridin-3-ylmethoxy]methyl]-2-naphthalen-1-ylbenzonitrile (CID 142093914) is 4-[[[4-(aziridin-2-yl)phenyl]-pyridin-3-ylmethoxy]methyl]-2-naphthalen-1-ylbenzonitrile.
What is the SMILES notation for 4-[[[4-(aziridin-2-yl)phenyl]-pyridin-3-ylmethoxy]methyl]-2-naphthalen-1-ylbenzonitrile?
The canonical SMILES for 4-[[[4-(aziridin-2-yl)phenyl]-pyridin-3-ylmethoxy]methyl]-2-naphthalen-1-ylbenzonitrile is N#Cc1ccc(COC(c2ccc(C3CN3)cc2)c2cccnc2)cc1-c1cccc2ccccc12.
What is the InChIKey of 4-[[[4-(aziridin-2-yl)phenyl]-pyridin-3-ylmethoxy]methyl]-2-naphthalen-1-ylbenzonitrile?
The InChIKey is FTWSXDDSCRHDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N3O/c33-18-26-11-10-22(17-30(26)29-9-3-6-23-5-1-2-8-28(23)29)21-36-32(27-7-4-16-34-19-27)25-14-12-24(13-15-25)31-20-35-31/h1-17,19,31-32,35H,20-21H2.
What are the key properties of 4-[[[4-(aziridin-2-yl)phenyl]-pyridin-3-ylmethoxy]methyl]-2-naphthalen-1-ylbenzonitrile?
4-[[[4-(aziridin-2-yl)phenyl]-pyridin-3-ylmethoxy]methyl]-2-naphthalen-1-ylbenzonitrile has a molecular weight of 467.57 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(aziridin-2-yl)phenyl]-pyridin-3-ylmethoxy]methyl]-2-naphthalen-1-ylbenzonitrile is sourced from PubChem (CID 142093914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).