1-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]pyrrole-3-carbonitrile

C26H20ClN5O — CID 23646774

IUPAC1-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]pyrrole-3-carbonitrile
SMILESCn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cn3ccc(C#N)c3)ccc21
InChIInChI=1S/C26H20ClN5O/c1-30-25-6-5-18(9-24(25)23(11-26(30)33)20-3-2-4-21(27)10-20)15-32-17-29-13-22(32)16-31-8-7-19(12-28)14-31/h2-11,13-14,17H,15-16H2,1H3
InChIKeyCXXIJFIKGRRAOQ-UHFFFAOYSA-N
MW453.93 g/mol
LogP4.83
Rot. Bonds5

About 1-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]pyrrole-3-carbonitrile

1-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]pyrrole-3-carbonitrile (PubChem CID 23646774) has the molecular formula C26H20ClN5O and a molecular weight of 453.93 g/mol. Its IUPAC name is 1-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]pyrrole-3-carbonitrile
PubChem CID23646774
Molecular FormulaC26H20ClN5O
Molecular Weight453.93 g/mol
Exact Mass453.14
IUPAC Name1-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]pyrrole-3-carbonitrile
SMILESCn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cn3ccc(C#N)c3)ccc21
InChIInChI=1S/C26H20ClN5O/c1-30-25-6-5-18(9-24(25)23(11-26(30)33)20-3-2-4-21(27)10-20)15-32-17-29-13-22(32)16-31-8-7-19(12-28)14-31/h2-11,13-14,17H,15-16H2,1H3
InChIKeyCXXIJFIKGRRAOQ-UHFFFAOYSA-N
XLogP4.83
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]pyrrole-3-carbonitrile?
The IUPAC name of 1-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]pyrrole-3-carbonitrile (CID 23646774) is 1-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]pyrrole-3-carbonitrile.
What is the SMILES notation for 1-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]pyrrole-3-carbonitrile?
The canonical SMILES for 1-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]pyrrole-3-carbonitrile is Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cn3ccc(C#N)c3)ccc21.
What is the InChIKey of 1-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]pyrrole-3-carbonitrile?
The InChIKey is CXXIJFIKGRRAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O/c1-30-25-6-5-18(9-24(25)23(11-26(30)33)20-3-2-4-21(27)10-20)15-32-17-29-13-22(32)16-31-8-7-19(12-28)14-31/h2-11,13-14,17H,15-16H2,1H3.
What are the key properties of 1-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]pyrrole-3-carbonitrile?
1-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]pyrrole-3-carbonitrile has a molecular weight of 453.93 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]pyrrole-3-carbonitrile is sourced from PubChem (CID 23646774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).