8-(diethylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

C18H22N2O3 — CID 3797563

IUPAC8-(diethylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESCCN(CC)C(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
InChIInChI=1S/C18H22N2O3/c1-3-20(4-2)17(21)11-8-9-15-14(10-11)12-6-5-7-13(12)16(19-15)18(22)23/h5-6,8-10,12-13,16,19H,3-4,7H2,1-2H3,(H,22,23)
InChIKeyUQDAGNYDBCICLZ-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.71
Rot. Bonds4

About 8-(diethylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

8-(diethylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (PubChem CID 3797563) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 8-(diethylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name8-(diethylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
PubChem CID3797563
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name8-(diethylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESCCN(CC)C(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
InChIInChI=1S/C18H22N2O3/c1-3-20(4-2)17(21)11-8-9-15-14(10-11)12-6-5-7-13(12)16(19-15)18(22)23/h5-6,8-10,12-13,16,19H,3-4,7H2,1-2H3,(H,22,23)
InChIKeyUQDAGNYDBCICLZ-UHFFFAOYSA-N
XLogP2.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(diethylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The IUPAC name of 8-(diethylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (CID 3797563) is 8-(diethylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.
What is the SMILES notation for 8-(diethylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The canonical SMILES for 8-(diethylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is CCN(CC)C(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2.
What is the InChIKey of 8-(diethylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The InChIKey is UQDAGNYDBCICLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-3-20(4-2)17(21)11-8-9-15-14(10-11)12-6-5-7-13(12)16(19-15)18(22)23/h5-6,8-10,12-13,16,19H,3-4,7H2,1-2H3,(H,22,23).
What are the key properties of 8-(diethylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
8-(diethylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid has a molecular weight of 314.39 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(diethylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is sourced from PubChem (CID 3797563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).