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

C20H19NO3 — CID 42633086

IUPAC6-(phenoxymethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESO=C(O)C1Nc2c(COc3ccccc3)cccc2C2C=CCC12
InChIInChI=1S/C20H19NO3/c22-20(23)19-17-11-5-9-15(17)16-10-4-6-13(18(16)21-19)12-24-14-7-2-1-3-8-14/h1-10,15,17,19,21H,11-12H2,(H,22,23)
InChIKeyLQFCUTCGDZTWIN-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.80
Rot. Bonds4

About 6-(phenoxymethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

6-(phenoxymethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (PubChem CID 42633086) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 6-(phenoxymethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-(phenoxymethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
PubChem CID42633086
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name6-(phenoxymethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESO=C(O)C1Nc2c(COc3ccccc3)cccc2C2C=CCC12
InChIInChI=1S/C20H19NO3/c22-20(23)19-17-11-5-9-15(17)16-10-4-6-13(18(16)21-19)12-24-14-7-2-1-3-8-14/h1-10,15,17,19,21H,11-12H2,(H,22,23)
InChIKeyLQFCUTCGDZTWIN-UHFFFAOYSA-N
XLogP3.80
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.80
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 6-(phenoxymethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The IUPAC name of 6-(phenoxymethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (CID 42633086) is 6-(phenoxymethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-(phenoxymethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The canonical SMILES for 6-(phenoxymethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is O=C(O)C1Nc2c(COc3ccccc3)cccc2C2C=CCC12.
What is the InChIKey of 6-(phenoxymethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The InChIKey is LQFCUTCGDZTWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c22-20(23)19-17-11-5-9-15(17)16-10-4-6-13(18(16)21-19)12-24-14-7-2-1-3-8-14/h1-10,15,17,19,21H,11-12H2,(H,22,23).
What are the key properties of 6-(phenoxymethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
6-(phenoxymethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(phenoxymethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is sourced from PubChem (CID 42633086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).