ethyl (3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

C17H21NO3 — CID 164673711

IUPACethyl (3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESCCOC(=O)[C@@H]1Nc2c(OCC)cccc2[C@@H]2C=CC[C@H]12
InChIInChI=1S/C17H21NO3/c1-3-20-14-10-6-9-12-11-7-5-8-13(11)16(18-15(12)14)17(19)21-4-2/h5-7,9-11,13,16,18H,3-4,8H2,1-2H3/t11-,13-,16+/m0/s1
InChIKeyKNIQPJWBOCFJLX-DETPVDSQSA-N
MW287.36 g/mol
LogP3.10
Rot. Bonds4

About ethyl (3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

ethyl (3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (PubChem CID 164673711) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl (3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
PubChem CID164673711
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nameethyl (3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESCCOC(=O)[C@@H]1Nc2c(OCC)cccc2[C@@H]2C=CC[C@H]12
InChIInChI=1S/C17H21NO3/c1-3-20-14-10-6-9-12-11-7-5-8-13(11)16(18-15(12)14)17(19)21-4-2/h5-7,9-11,13,16,18H,3-4,8H2,1-2H3/t11-,13-,16+/m0/s1
InChIKeyKNIQPJWBOCFJLX-DETPVDSQSA-N
XLogP3.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.10
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 (3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate with MolForge

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Related Compounds

6-Methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 652912
6-Hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 654089
N-[2-(1,2,3,7,8,9-hexahydrocyclopenta[f][1,4]benzoxazin-9-yl)ethyl]propanamide
CID 11747761
8-(Trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 620366
3a,4,5,9b-Tetrahydro-8-methoxy-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 3122746
US10676458, Example 17
CID 155818458
methyl 2-[[8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonyl]amino]acetate
CID 16738633
N-(2-phenoxyethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
CID 16738636
LIN28 inhibitor LI71
CID 6541811
ethyl 8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 9973697
4-(6-Ethoxy-3,4,5,3a,9b-pentahydrocyclopenta[1,2-c]quinolin-4-yl)benzoic acid
CID 3136837
4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl methyl ether
CID 3105304

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The IUPAC name of ethyl (3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (CID 164673711) is ethyl (3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The canonical SMILES for ethyl (3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is CCOC(=O)[C@@H]1Nc2c(OCC)cccc2[C@@H]2C=CC[C@H]12.
What is the InChIKey of ethyl (3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The InChIKey is KNIQPJWBOCFJLX-DETPVDSQSA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-20-14-10-6-9-12-11-7-5-8-13(11)16(18-15(12)14)17(19)21-4-2/h5-7,9-11,13,16,18H,3-4,8H2,1-2H3/t11-,13-,16+/m0/s1.
What are the key properties of ethyl (3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
ethyl (3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is sourced from PubChem (CID 164673711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).