4-[[5-[amino-[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-1-yl]methyl]benzonitrile

C28H22ClN5O — CID 23646763

IUPAC4-[[5-[amino-[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(N)c3cncn3Cc3ccc(C#N)cc3)ccc21
InChIInChI=1S/C28H22ClN5O/c1-33-25-10-9-21(12-24(25)23(13-27(33)35)20-3-2-4-22(29)11-20)28(31)26-15-32-17-34(26)16-19-7-5-18(14-30)6-8-19/h2-13,15,17,28H,16,31H2,1H3
InChIKeyVCTQLMMESGUDDR-UHFFFAOYSA-N
MW479.97 g/mol
LogP5.02
Rot. Bonds5

About 4-[[5-[amino-[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[amino-[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 23646763) has the molecular formula C28H22ClN5O and a molecular weight of 479.97 g/mol. Its IUPAC name is 4-[[5-[amino-[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[amino-[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID23646763
Molecular FormulaC28H22ClN5O
Molecular Weight479.97 g/mol
Exact Mass479.15
IUPAC Name4-[[5-[amino-[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(N)c3cncn3Cc3ccc(C#N)cc3)ccc21
InChIInChI=1S/C28H22ClN5O/c1-33-25-10-9-21(12-24(25)23(13-27(33)35)20-3-2-4-22(29)11-20)28(31)26-15-32-17-34(26)16-19-7-5-18(14-30)6-8-19/h2-13,15,17,28H,16,31H2,1H3
InChIKeyVCTQLMMESGUDDR-UHFFFAOYSA-N
XLogP5.02
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.97
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[amino-[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[amino-[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-1-yl]methyl]benzonitrile (CID 23646763) is 4-[[5-[amino-[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[amino-[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[amino-[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-1-yl]methyl]benzonitrile is Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(N)c3cncn3Cc3ccc(C#N)cc3)ccc21.
What is the InChIKey of 4-[[5-[amino-[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is VCTQLMMESGUDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5O/c1-33-25-10-9-21(12-24(25)23(13-27(33)35)20-3-2-4-22(29)11-20)28(31)26-15-32-17-34(26)16-19-7-5-18(14-30)6-8-19/h2-13,15,17,28H,16,31H2,1H3.
What are the key properties of 4-[[5-[amino-[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[amino-[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 479.97 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[amino-[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 23646763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).