4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile

C30H28N6O — CID 23575133

IUPAC4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
SMILESCOc1ccc(CCN(Cc2ccc3ccccc3n2)Cc2nncn2Cc2ccc(C#N)cc2)cc1
InChIInChI=1S/C30H28N6O/c1-37-28-14-10-23(11-15-28)16-17-35(20-27-13-12-26-4-2-3-5-29(26)33-27)21-30-34-32-22-36(30)19-25-8-6-24(18-31)7-9-25/h2-15,22H,16-17,19-21H2,1H3
InChIKeyNTENJKHEWRVDDK-UHFFFAOYSA-N
MW488.60 g/mol
LogP5.00
Rot. Bonds10

About 4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile

4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (PubChem CID 23575133) has the molecular formula C30H28N6O and a molecular weight of 488.60 g/mol. Its IUPAC name is 4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
PubChem CID23575133
Molecular FormulaC30H28N6O
Molecular Weight488.60 g/mol
Exact Mass488.23
IUPAC Name4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
SMILESCOc1ccc(CCN(Cc2ccc3ccccc3n2)Cc2nncn2Cc2ccc(C#N)cc2)cc1
InChIInChI=1S/C30H28N6O/c1-37-28-14-10-23(11-15-28)16-17-35(20-27-13-12-26-4-2-3-5-29(26)33-27)21-30-34-32-22-36(30)19-25-8-6-24(18-31)7-9-25/h2-15,22H,16-17,19-21H2,1H3
InChIKeyNTENJKHEWRVDDK-UHFFFAOYSA-N
XLogP5.00
TPSA79.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (CID 23575133) is 4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is COc1ccc(CCN(Cc2ccc3ccccc3n2)Cc2nncn2Cc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
The InChIKey is NTENJKHEWRVDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O/c1-37-28-14-10-23(11-15-28)16-17-35(20-27-13-12-26-4-2-3-5-29(26)33-27)21-30-34-32-22-36(30)19-25-8-6-24(18-31)7-9-25/h2-15,22H,16-17,19-21H2,1H3.
What are the key properties of 4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?
4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile has a molecular weight of 488.60 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is sourced from PubChem (CID 23575133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).