[2-(azepan-1-yl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C28H27ClN2O3 — CID 4679943

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESO=C(OCC(=O)N1CCCCCC1)c1c2c(nc3ccccc13)C(=Cc1ccc(Cl)cc1)CC2
InChIInChI=1S/C28H27ClN2O3/c29-21-12-9-19(10-13-21)17-20-11-14-23-26(22-7-3-4-8-24(22)30-27(20)23)28(33)34-18-25(32)31-15-5-1-2-6-16-31/h3-4,7-10,12-13,17H,1-2,5-6,11,14-16,18H2
InChIKeyDUNLWBOLLPGWSX-UHFFFAOYSA-N
MW474.99 g/mol
LogP5.93
Rot. Bonds4

About [2-(azepan-1-yl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[2-(azepan-1-yl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 4679943) has the molecular formula C28H27ClN2O3 and a molecular weight of 474.99 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID4679943
Molecular FormulaC28H27ClN2O3
Molecular Weight474.99 g/mol
Exact Mass474.17
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESO=C(OCC(=O)N1CCCCCC1)c1c2c(nc3ccccc13)C(=Cc1ccc(Cl)cc1)CC2
InChIInChI=1S/C28H27ClN2O3/c29-21-12-9-19(10-13-21)17-20-11-14-23-26(22-7-3-4-8-24(22)30-27(20)23)28(33)34-18-25(32)31-15-5-1-2-6-16-31/h3-4,7-10,12-13,17H,1-2,5-6,11,14-16,18H2
InChIKeyDUNLWBOLLPGWSX-UHFFFAOYSA-N
XLogP5.93
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(azepan-1-yl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate with MolForge

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Related Compounds

(2-morpholin-4-yl-2-oxoethyl) 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4307170
(2-oxo-2-pyrrolidin-1-ylethyl) (3E)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6522887
(2-oxo-2-piperidin-1-ylethyl) (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6520004
(2-oxo-2-piperidin-1-ylethyl) 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 5133664
[2-(carbamoylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6213343
(2-morpholin-4-yl-2-oxoethyl) (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6515861
[2-(ethylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6213342
[2-(2-cyanoethylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 16508104
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3888132
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (3Z)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 98418066
(2-morpholin-4-yl-2-oxoethyl) (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 16533363
(4E)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 6245839

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 4679943) is [2-(azepan-1-yl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is O=C(OCC(=O)N1CCCCCC1)c1c2c(nc3ccccc13)C(=Cc1ccc(Cl)cc1)CC2.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is DUNLWBOLLPGWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O3/c29-21-12-9-19(10-13-21)17-20-11-14-23-26(22-7-3-4-8-24(22)30-27(20)23)28(33)34-18-25(32)31-15-5-1-2-6-16-31/h3-4,7-10,12-13,17H,1-2,5-6,11,14-16,18H2.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
[2-(azepan-1-yl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 474.99 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 4679943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).