ethyl (3aR,4S,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

C17H19NO3 — CID 46942287

IUPACethyl (3aR,4S,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESCCOC(=O)[C@H]1Nc2ccc(C(C)=O)cc2[C@H]2C=CC[C@@H]12
InChIInChI=1S/C17H19NO3/c1-3-21-17(20)16-13-6-4-5-12(13)14-9-11(10(2)19)7-8-15(14)18-16/h4-5,7-9,12-13,16,18H,3,6H2,1-2H3/t12-,13+,16-/m0/s1
InChIKeyUBWUFNYNGFDLEH-ZENOOKHLSA-N
MW285.34 g/mol
LogP2.91
Rot. Bonds3

About ethyl (3aR,4S,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

ethyl (3aR,4S,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (PubChem CID 46942287) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is ethyl (3aR,4S,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,4S,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
PubChem CID46942287
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Nameethyl (3aR,4S,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESCCOC(=O)[C@H]1Nc2ccc(C(C)=O)cc2[C@H]2C=CC[C@@H]12
InChIInChI=1S/C17H19NO3/c1-3-21-17(20)16-13-6-4-5-12(13)14-9-11(10(2)19)7-8-15(14)18-16/h4-5,7-9,12-13,16,18H,3,6H2,1-2H3/t12-,13+,16-/m0/s1
InChIKeyUBWUFNYNGFDLEH-ZENOOKHLSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (3aR,4S,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3aR,4R,9bS)-4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 11879176
(3aS,4R,9bS)-4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 11879178
(3aS,4S,9bS)-4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 11861947
(3aR,4S,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 11863661
(3aR,4R,9bR)-8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 7085483
1-[(3aS,4S,9bR)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 6988567
1-[4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 17237878
1-[(3aS,4R,9bR)-4-(2-bromo-4,5-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 122604024
1-[4-(2-bromo-4,5-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 138726784
ethyl (3aR,4S,9bS)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 93080818
ethyl (3aS,4R,9bS)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 93080821
(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylic acid
CID 7108079

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,4S,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The IUPAC name of ethyl (3aR,4S,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (CID 46942287) is ethyl (3aR,4S,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.
What is the SMILES notation for ethyl (3aR,4S,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The canonical SMILES for ethyl (3aR,4S,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is CCOC(=O)[C@H]1Nc2ccc(C(C)=O)cc2[C@H]2C=CC[C@@H]12.
What is the InChIKey of ethyl (3aR,4S,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The InChIKey is UBWUFNYNGFDLEH-ZENOOKHLSA-N. The full InChI is InChI=1S/C17H19NO3/c1-3-21-17(20)16-13-6-4-5-12(13)14-9-11(10(2)19)7-8-15(14)18-16/h4-5,7-9,12-13,16,18H,3,6H2,1-2H3/t12-,13+,16-/m0/s1.
What are the key properties of ethyl (3aR,4S,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
ethyl (3aR,4S,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,4S,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is sourced from PubChem (CID 46942287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).