(3aS,4S,9bS)-6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

C26H20NO4- — CID 6972046

IUPAC(3aS,4S,9bS)-6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESO=C(Oc1ccc(-c2ccccc2)cc1)c1cccc2c1N[C@H](C(=O)[O-])[C@H]1CC=C[C@H]21
InChIInChI=1S/C26H21NO4/c28-25(29)24-21-10-4-8-19(21)20-9-5-11-22(23(20)27-24)26(30)31-18-14-12-17(13-15-18)16-6-2-1-3-7-16/h1-9,11-15,19,21,24,27H,10H2,(H,28,29)/p-1/t19-,21+,24+/m1/s1
InChIKeyMCIYJCSAOJOHTR-IZIIKQMZSA-M
MW410.45 g/mol
LogP3.78
Rot. Bonds4

About (3aS,4S,9bS)-6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

(3aS,4S,9bS)-6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (PubChem CID 6972046) has the molecular formula C26H20NO4- and a molecular weight of 410.45 g/mol. Its IUPAC name is (3aS,4S,9bS)-6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.

Molecular Properties

Compound Name(3aS,4S,9bS)-6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
PubChem CID6972046
Molecular FormulaC26H20NO4-
Molecular Weight410.45 g/mol
Exact Mass410.14
IUPAC Name(3aS,4S,9bS)-6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESO=C(Oc1ccc(-c2ccccc2)cc1)c1cccc2c1N[C@H](C(=O)[O-])[C@H]1CC=C[C@H]21
InChIInChI=1S/C26H21NO4/c28-25(29)24-21-10-4-8-19(21)20-9-5-11-22(23(20)27-24)26(30)31-18-14-12-17(13-15-18)16-6-2-1-3-7-16/h1-9,11-15,19,21,24,27H,10H2,(H,28,29)/p-1/t19-,21+,24+/m1/s1
InChIKeyMCIYJCSAOJOHTR-IZIIKQMZSA-M
XLogP3.78
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
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'}

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Related Compounds

(3aR,4S,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 11898007
6-[4-(4-cyanophenyl)phenoxy]carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 42633085
(3aS,4R,9bS)-6-(4-acetamidophenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 11898006
(3aR,4R,9bS)-6-carbamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 11874295
(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,4S,9bS)-6-carbamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 11874293
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-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 40549179
(3aR,4S,9bR)-6-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 27878101
(3aS,4S,9bS)-6-(pyrrolidine-1-carbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 11914645
3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylic acid
CID 3112670

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bS)-6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The IUPAC name of (3aS,4S,9bS)-6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (CID 6972046) is (3aS,4S,9bS)-6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.
What is the SMILES notation for (3aS,4S,9bS)-6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The canonical SMILES for (3aS,4S,9bS)-6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is O=C(Oc1ccc(-c2ccccc2)cc1)c1cccc2c1N[C@H](C(=O)[O-])[C@H]1CC=C[C@H]21.
What is the InChIKey of (3aS,4S,9bS)-6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The InChIKey is MCIYJCSAOJOHTR-IZIIKQMZSA-M. The full InChI is InChI=1S/C26H21NO4/c28-25(29)24-21-10-4-8-19(21)20-9-5-11-22(23(20)27-24)26(30)31-18-14-12-17(13-15-18)16-6-2-1-3-7-16/h1-9,11-15,19,21,24,27H,10H2,(H,28,29)/p-1/t19-,21+,24+/m1/s1.
What are the key properties of (3aS,4S,9bS)-6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
(3aS,4S,9bS)-6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate has a molecular weight of 410.45 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bS)-6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is sourced from PubChem (CID 6972046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).