(3-cyano-4-imino-2-oxopentyl) 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

C21H21N3O3 — CID 7246827

IUPAC(3-cyano-4-imino-2-oxopentyl) 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1c2c(nc3ccccc13)CCCCC2
InChIInChI=1S/C21H21N3O3/c1-13(23)16(11-22)19(25)12-27-21(26)20-14-7-3-2-4-9-17(14)24-18-10-6-5-8-15(18)20/h5-6,8,10,16,23H,2-4,7,9,12H2,1H3/b23-13+
InChIKeyMFEZLZOUFAUQMU-YDZHTSKRSA-N
MW363.42 g/mol
LogP3.41
Rot. Bonds5

About (3-cyano-4-imino-2-oxopentyl) 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

(3-cyano-4-imino-2-oxopentyl) 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (PubChem CID 7246827) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
PubChem CID7246827
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1c2c(nc3ccccc13)CCCCC2
InChIInChI=1S/C21H21N3O3/c1-13(23)16(11-22)19(25)12-27-21(26)20-14-7-3-2-4-9-17(14)24-18-10-6-5-8-15(18)20/h5-6,8,10,16,23H,2-4,7,9,12H2,1H3/b23-13+
InChIKeyMFEZLZOUFAUQMU-YDZHTSKRSA-N
XLogP3.41
TPSA103.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3-cyano-4-imino-2-oxopentyl) 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2626930
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 7628098
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 7300487
[2-(azepan-1-yl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 2700776
[2-(3-cyanoanilino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 4691498
[2-(2-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23829628
[(1R)-1-cyanoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7440202
[2-(4-ethylphenyl)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 3394606
(3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7761509
[2-(2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2417801
[2-(3-methoxyphenyl)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2146251
(3-cyano-4-imino-2-oxopentyl) 2-thiophen-2-ylquinoline-4-carboxylate
CID 7649696

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (CID 7246827) is (3-cyano-4-imino-2-oxopentyl) 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)c1c2c(nc3ccccc13)CCCCC2.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The InChIKey is MFEZLZOUFAUQMU-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-13(23)16(11-22)19(25)12-27-21(26)20-14-7-3-2-4-9-17(14)24-18-10-6-5-8-15(18)20/h5-6,8,10,16,23H,2-4,7,9,12H2,1H3/b23-13+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
(3-cyano-4-imino-2-oxopentyl) 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate has a molecular weight of 363.42 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is sourced from PubChem (CID 7246827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).