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

C27H20N2O4 — CID 42633085

IUPAC6-[4-(4-cyanophenyl)phenoxy]carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESN#Cc1ccc(-c2ccc(OC(=O)c3cccc4c3NC(C(=O)O)C3CC=CC43)cc2)cc1
InChIInChI=1S/C27H20N2O4/c28-15-16-7-9-17(10-8-16)18-11-13-19(14-12-18)33-27(32)23-6-2-4-21-20-3-1-5-22(20)25(26(30)31)29-24(21)23/h1-4,6-14,20,22,25,29H,5H2,(H,30,31)
InChIKeyOGBRNDWEXQOJIV-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.98
Rot. Bonds4

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

6-[4-(4-cyanophenyl)phenoxy]carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (PubChem CID 42633085) has the molecular formula C27H20N2O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is 6-[4-(4-cyanophenyl)phenoxy]carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-[4-(4-cyanophenyl)phenoxy]carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
PubChem CID42633085
Molecular FormulaC27H20N2O4
Molecular Weight436.47 g/mol
Exact Mass436.14
IUPAC Name6-[4-(4-cyanophenyl)phenoxy]carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESN#Cc1ccc(-c2ccc(OC(=O)c3cccc4c3NC(C(=O)O)C3CC=CC43)cc2)cc1
InChIInChI=1S/C27H20N2O4/c28-15-16-7-9-17(10-8-16)18-11-13-19(14-12-18)33-27(32)23-6-2-4-21-20-3-1-5-22(20)25(26(30)31)29-24(21)23/h1-4,6-14,20,22,25,29H,5H2,(H,30,31)
InChIKeyOGBRNDWEXQOJIV-UHFFFAOYSA-N
XLogP4.98
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[4-(4-cyanophenyl)phenoxy]carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid with MolForge

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Related Compounds

6-O-[4-(4-cyanophenyl)phenyl] 4-O-ethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylate
CID 42635612
(3aS,4S,9bS)-6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 6972046
(3aS,4R,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 11898006
(3aR,4S,9bR)-6-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 27878101
(3aS,4S,9bS)-6-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 40549179
3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylic acid
CID 3112670
(3aR,4S,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 11898007
(3aR,4S,9bR)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 6978232
(3aS,4S,9bR)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 702500
(3aS,4S,9bR)-6-carbamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7079670
(3aS,4R,9bS)-6-carbamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 11863170
(3aR,4R,9bS)-6-carbamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 11874295

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-cyanophenyl)phenoxy]carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The IUPAC name of 6-[4-(4-cyanophenyl)phenoxy]carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (CID 42633085) is 6-[4-(4-cyanophenyl)phenoxy]carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-[4-(4-cyanophenyl)phenoxy]carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The canonical SMILES for 6-[4-(4-cyanophenyl)phenoxy]carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is N#Cc1ccc(-c2ccc(OC(=O)c3cccc4c3NC(C(=O)O)C3CC=CC43)cc2)cc1.
What is the InChIKey of 6-[4-(4-cyanophenyl)phenoxy]carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The InChIKey is OGBRNDWEXQOJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O4/c28-15-16-7-9-17(10-8-16)18-11-13-19(14-12-18)33-27(32)23-6-2-4-21-20-3-1-5-22(20)25(26(30)31)29-24(21)23/h1-4,6-14,20,22,25,29H,5H2,(H,30,31).
What are the key properties of 6-[4-(4-cyanophenyl)phenoxy]carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
6-[4-(4-cyanophenyl)phenoxy]carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid has a molecular weight of 436.47 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-cyanophenyl)phenoxy]carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is sourced from PubChem (CID 42633085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).