4-[[3-[[5-(3-chlorophenyl)-8-methyl-7-oxo-1,8-naphthyridin-3-yl]methyl]imidazol-4-yl]methyl]benzonitrile

C27H20ClN5O — CID 23646766

IUPAC4-[[3-[[5-(3-chlorophenyl)-8-methyl-7-oxo-1,8-naphthyridin-3-yl]methyl]imidazol-4-yl]methyl]benzonitrile
SMILESCn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cc3ccc(C#N)cc3)cnc21
InChIInChI=1S/C27H20ClN5O/c1-32-26(34)12-24(21-3-2-4-22(28)11-21)25-10-20(14-31-27(25)32)16-33-17-30-15-23(33)9-18-5-7-19(13-29)8-6-18/h2-8,10-12,14-15,17H,9,16H2,1H3
InChIKeyFJDHSLHUXADWNR-UHFFFAOYSA-N
MW465.94 g/mol
LogP4.96
Rot. Bonds5

About 4-[[3-[[5-(3-chlorophenyl)-8-methyl-7-oxo-1,8-naphthyridin-3-yl]methyl]imidazol-4-yl]methyl]benzonitrile

4-[[3-[[5-(3-chlorophenyl)-8-methyl-7-oxo-1,8-naphthyridin-3-yl]methyl]imidazol-4-yl]methyl]benzonitrile (PubChem CID 23646766) has the molecular formula C27H20ClN5O and a molecular weight of 465.94 g/mol. Its IUPAC name is 4-[[3-[[5-(3-chlorophenyl)-8-methyl-7-oxo-1,8-naphthyridin-3-yl]methyl]imidazol-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[[5-(3-chlorophenyl)-8-methyl-7-oxo-1,8-naphthyridin-3-yl]methyl]imidazol-4-yl]methyl]benzonitrile
PubChem CID23646766
Molecular FormulaC27H20ClN5O
Molecular Weight465.94 g/mol
Exact Mass465.14
IUPAC Name4-[[3-[[5-(3-chlorophenyl)-8-methyl-7-oxo-1,8-naphthyridin-3-yl]methyl]imidazol-4-yl]methyl]benzonitrile
SMILESCn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cc3ccc(C#N)cc3)cnc21
InChIInChI=1S/C27H20ClN5O/c1-32-26(34)12-24(21-3-2-4-22(28)11-21)25-10-20(14-31-27(25)32)16-33-17-30-15-23(33)9-18-5-7-19(13-29)8-6-18/h2-8,10-12,14-15,17H,9,16H2,1H3
InChIKeyFJDHSLHUXADWNR-UHFFFAOYSA-N
XLogP4.96
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[5-(3-chlorophenyl)-8-methyl-7-oxo-1,8-naphthyridin-3-yl]methyl]imidazol-4-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[[5-(3-chlorophenyl)-8-methyl-7-oxo-1,8-naphthyridin-3-yl]methyl]imidazol-4-yl]methyl]benzonitrile (CID 23646766) is 4-[[3-[[5-(3-chlorophenyl)-8-methyl-7-oxo-1,8-naphthyridin-3-yl]methyl]imidazol-4-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[[5-(3-chlorophenyl)-8-methyl-7-oxo-1,8-naphthyridin-3-yl]methyl]imidazol-4-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[[5-(3-chlorophenyl)-8-methyl-7-oxo-1,8-naphthyridin-3-yl]methyl]imidazol-4-yl]methyl]benzonitrile is Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cc3ccc(C#N)cc3)cnc21.
What is the InChIKey of 4-[[3-[[5-(3-chlorophenyl)-8-methyl-7-oxo-1,8-naphthyridin-3-yl]methyl]imidazol-4-yl]methyl]benzonitrile?
The InChIKey is FJDHSLHUXADWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN5O/c1-32-26(34)12-24(21-3-2-4-22(28)11-21)25-10-20(14-31-27(25)32)16-33-17-30-15-23(33)9-18-5-7-19(13-29)8-6-18/h2-8,10-12,14-15,17H,9,16H2,1H3.
What are the key properties of 4-[[3-[[5-(3-chlorophenyl)-8-methyl-7-oxo-1,8-naphthyridin-3-yl]methyl]imidazol-4-yl]methyl]benzonitrile?
4-[[3-[[5-(3-chlorophenyl)-8-methyl-7-oxo-1,8-naphthyridin-3-yl]methyl]imidazol-4-yl]methyl]benzonitrile has a molecular weight of 465.94 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[5-(3-chlorophenyl)-8-methyl-7-oxo-1,8-naphthyridin-3-yl]methyl]imidazol-4-yl]methyl]benzonitrile is sourced from PubChem (CID 23646766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).