diethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylate

C18H21NO4 — CID 3136931

IUPACdiethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylate
SMILESCCOC(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)OCC)N2
InChIInChI=1S/C18H21NO4/c1-3-22-17(20)11-8-9-15-14(10-11)12-6-5-7-13(12)16(19-15)18(21)23-4-2/h5-6,8-10,12-13,16,19H,3-4,7H2,1-2H3
InChIKeyFJJLPVNOCGEDMO-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.88
Rot. Bonds4

About diethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylate

diethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylate (PubChem CID 3136931) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is diethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylate.

Molecular Properties

Compound Namediethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylate
PubChem CID3136931
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namediethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylate
SMILESCCOC(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)OCC)N2
InChIInChI=1S/C18H21NO4/c1-3-22-17(20)11-8-9-15-14(10-11)12-6-5-7-13(12)16(19-15)18(21)23-4-2/h5-6,8-10,12-13,16,19H,3-4,7H2,1-2H3
InChIKeyFJJLPVNOCGEDMO-UHFFFAOYSA-N
XLogP2.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.88
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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylate?
The IUPAC name of diethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylate (CID 3136931) is diethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylate.
What is the SMILES notation for diethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylate?
The canonical SMILES for diethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylate is CCOC(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)OCC)N2.
What is the InChIKey of diethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylate?
The InChIKey is FJJLPVNOCGEDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-3-22-17(20)11-8-9-15-14(10-11)12-6-5-7-13(12)16(19-15)18(21)23-4-2/h5-6,8-10,12-13,16,19H,3-4,7H2,1-2H3.
What are the key properties of diethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylate?
diethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylate is sourced from PubChem (CID 3136931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).