N-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]formamide

C29H22ClN5O2 — CID 23646764

IUPACN-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]formamide
SMILESCn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(NC=O)c3cncn3Cc3ccc(C#N)cc3)ccc21
InChIInChI=1S/C29H22ClN5O2/c1-34-26-10-9-22(12-25(26)24(13-28(34)37)21-3-2-4-23(30)11-21)29(33-18-36)27-15-32-17-35(27)16-20-7-5-19(14-31)6-8-20/h2-13,15,17-18,29H,16H2,1H3,(H,33,36)
InChIKeyJHZVNQFWHURWJH-UHFFFAOYSA-N
MW507.98 g/mol
LogP4.81
Rot. Bonds7

About N-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]formamide

N-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]formamide (PubChem CID 23646764) has the molecular formula C29H22ClN5O2 and a molecular weight of 507.98 g/mol. Its IUPAC name is N-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]formamide.

Molecular Properties

Compound NameN-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]formamide
PubChem CID23646764
Molecular FormulaC29H22ClN5O2
Molecular Weight507.98 g/mol
Exact Mass507.15
IUPAC NameN-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]formamide
SMILESCn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(NC=O)c3cncn3Cc3ccc(C#N)cc3)ccc21
InChIInChI=1S/C29H22ClN5O2/c1-34-26-10-9-22(12-25(26)24(13-28(34)37)21-3-2-4-23(30)11-21)29(33-18-36)27-15-32-17-35(27)16-20-7-5-19(14-31)6-8-20/h2-13,15,17-18,29H,16H2,1H3,(H,33,36)
InChIKeyJHZVNQFWHURWJH-UHFFFAOYSA-N
XLogP4.81
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.98
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Tipifarnib
CID 159324
R115777
CID 148193
4-{[5-({[4-(3-chlorophenyl)-1-methyl-2-oxo-1,2-dihydroquinolin-6-yl]methoxy}methyl)-1H-imidazol-1-yl]methyl}benzonitrile
CID 23646767
6-[Amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-9-(3-chlorophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 9870627
Tipifarnib (S enantiomer)
CID 9935249
4-[(5-{[4-(3-chlorophenyl)-1-methyl-2-oxo-1,2-dihydroquinolin-6-yl]carbonyl}-1H-imidazol-1-yl)methyl]benzonitrile
CID 23646762
4-[(5-{amino[4-(3-chlorophenyl)-1-methyl-2-oxo-1,2-dihydroquinolin-6-yl]methyl}-1H-imidazol-1-yl)methyl]benzonitrile
CID 23646763
4-[(1-{[4-(3-chlorophenyl)-1-methyl-2-oxo-1,2-dihydroquinolin-6-yl]methyl}-1H-imidazol-5-yl)methyl]benzonitrile
CID 23646765
4-[(1-{[5-(3-chlorophenyl)-8-methyl-7-oxo-7,8-dihydro-1,8-naphthyridin-3-yl]methyl}-1H-imidazol-5-yl)methyl]benzonitrile
CID 23646766
4-[(1-{[4-(3-chlorophenyl)-1-methyl-2-oxo-1,2-dihydroquinolin-6-yl]methyl}-1H-imidazol-5-yl)(hydroxy)methyl]benzonitrile
CID 23646770
1-[(1-{[4-(3-chlorophenyl)-1-methyl-2-oxo-1,2-dihydroquinolin-6-yl]methyl}-1H-imidazol-5-yl)methyl]-1H-pyrrole-3-carbonitrile
CID 23646774
4-{5-[(S)-2-Butyl-4-(3-chloro-phenyl)-5-oxo-piperazin-1-ylmethyl]-imidazol-1-ylmethyl}-benzonitrile
CID 10504242

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]formamide?
The IUPAC name of N-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]formamide (CID 23646764) is N-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]formamide.
What is the SMILES notation for N-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]formamide?
The canonical SMILES for N-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]formamide is Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(NC=O)c3cncn3Cc3ccc(C#N)cc3)ccc21.
What is the InChIKey of N-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]formamide?
The InChIKey is JHZVNQFWHURWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN5O2/c1-34-26-10-9-22(12-25(26)24(13-28(34)37)21-3-2-4-23(30)11-21)29(33-18-36)27-15-32-17-35(27)16-20-7-5-19(14-31)6-8-20/h2-13,15,17-18,29H,16H2,1H3,(H,33,36).
What are the key properties of N-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]formamide?
N-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]formamide has a molecular weight of 507.98 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]formamide is sourced from PubChem (CID 23646764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).