[2-(3-cyanoanilino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

C24H21N3O3 — CID 4691498

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
SMILESN#Cc1cccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCCC3)c1
InChIInChI=1S/C24H21N3O3/c25-14-16-7-6-8-17(13-16)26-22(28)15-30-24(29)23-18-9-2-1-3-11-20(18)27-21-12-5-4-10-19(21)23/h4-8,10,12-13H,1-3,9,11,15H2,(H,26,28)
InChIKeyXDVAEYBPFUZZTB-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.17
Rot. Bonds4

About [2-(3-cyanoanilino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

[2-(3-cyanoanilino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (PubChem CID 4691498) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
PubChem CID4691498
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
SMILESN#Cc1cccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCCC3)c1
InChIInChI=1S/C24H21N3O3/c25-14-16-7-6-8-17(13-16)26-22(28)15-30-24(29)23-18-9-2-1-3-11-20(18)27-21-12-5-4-10-19(21)23/h4-8,10,12-13H,1-3,9,11,15H2,(H,26,28)
InChIKeyXDVAEYBPFUZZTB-UHFFFAOYSA-N
XLogP4.17
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(3-cyanoanilino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate with MolForge

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Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2599687
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 7628098
[2-(2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2417801
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2642434
[2-(4-chloroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2335128
[2-(4-fluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2335607
[2-(4-ethoxyanilino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 7277152
[2-(3,4-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2599852
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7889926
[2-(2-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23829628
[2-(3-cyanoanilino)-2-oxoethyl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 135733907
[2-(4-nitroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7478232

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (CID 4691498) is [2-(3-cyanoanilino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is N#Cc1cccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCCC3)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The InChIKey is XDVAEYBPFUZZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c25-14-16-7-6-8-17(13-16)26-22(28)15-30-24(29)23-18-9-2-1-3-11-20(18)27-21-12-5-4-10-19(21)23/h4-8,10,12-13H,1-3,9,11,15H2,(H,26,28).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
[2-(3-cyanoanilino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is sourced from PubChem (CID 4691498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).