3-[(2-chlorophenyl)methylidene]-N-(cyanomethyl)-N-methyl-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide

C23H18ClN3O — CID 72684102

IUPAC3-[(2-chlorophenyl)methylidene]-N-(cyanomethyl)-N-methyl-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
SMILESCN(CC#N)C(=O)c1c2c(nc3ccccc13)C(=Cc1ccccc1Cl)CC2
InChIInChI=1S/C23H18ClN3O/c1-27(13-12-25)23(28)21-17-7-3-5-9-20(17)26-22-16(10-11-18(21)22)14-15-6-2-4-8-19(15)24/h2-9,14H,10-11,13H2,1H3
InChIKeyQWGSXDQACPJXNF-UHFFFAOYSA-N
MW387.87 g/mol
LogP4.97
Rot. Bonds3

About 3-[(2-chlorophenyl)methylidene]-N-(cyanomethyl)-N-methyl-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide

3-[(2-chlorophenyl)methylidene]-N-(cyanomethyl)-N-methyl-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide (PubChem CID 72684102) has the molecular formula C23H18ClN3O and a molecular weight of 387.87 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylidene]-N-(cyanomethyl)-N-methyl-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylidene]-N-(cyanomethyl)-N-methyl-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
PubChem CID72684102
Molecular FormulaC23H18ClN3O
Molecular Weight387.87 g/mol
Exact Mass387.11
IUPAC Name3-[(2-chlorophenyl)methylidene]-N-(cyanomethyl)-N-methyl-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
SMILESCN(CC#N)C(=O)c1c2c(nc3ccccc13)C(=Cc1ccccc1Cl)CC2
InChIInChI=1S/C23H18ClN3O/c1-27(13-12-25)23(28)21-17-7-3-5-9-20(17)26-22-16(10-11-18(21)22)14-15-6-2-4-8-19(15)24/h2-9,14H,10-11,13H2,1H3
InChIKeyQWGSXDQACPJXNF-UHFFFAOYSA-N
XLogP4.97
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyanomethyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 8661944
3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
CID 3665760
2-oxopropyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 8661945
(3Z)-3-[(2-chlorophenyl)methylidene]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
CID 93233617
(3Z)-3-[(2-chlorophenyl)methylidene]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide;2,2,2-trifluoroacetic acid
CID 166199104
cyanomethyl 4-[(2,3-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4008249
[2-(methylamino)-2-oxoethyl] (4E)-4-[(2-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 8661946
1-[(4Z)-4-[(2-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]-N,N-dimethylpiperidine-4-carboxamide
CID 99174308
(3Z)-3-[(3,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
CID 75409701
3-[(3,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
CID 5009990
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 35716259
cyanomethyl (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6529918

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylidene]-N-(cyanomethyl)-N-methyl-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?
The IUPAC name of 3-[(2-chlorophenyl)methylidene]-N-(cyanomethyl)-N-methyl-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide (CID 72684102) is 3-[(2-chlorophenyl)methylidene]-N-(cyanomethyl)-N-methyl-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methylidene]-N-(cyanomethyl)-N-methyl-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?
The canonical SMILES for 3-[(2-chlorophenyl)methylidene]-N-(cyanomethyl)-N-methyl-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide is CN(CC#N)C(=O)c1c2c(nc3ccccc13)C(=Cc1ccccc1Cl)CC2.
What is the InChIKey of 3-[(2-chlorophenyl)methylidene]-N-(cyanomethyl)-N-methyl-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?
The InChIKey is QWGSXDQACPJXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O/c1-27(13-12-25)23(28)21-17-7-3-5-9-20(17)26-22-16(10-11-18(21)22)14-15-6-2-4-8-19(15)24/h2-9,14H,10-11,13H2,1H3.
What are the key properties of 3-[(2-chlorophenyl)methylidene]-N-(cyanomethyl)-N-methyl-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?
3-[(2-chlorophenyl)methylidene]-N-(cyanomethyl)-N-methyl-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide has a molecular weight of 387.87 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylidene]-N-(cyanomethyl)-N-methyl-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide is sourced from PubChem (CID 72684102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).