6-O-[4-(4-cyanophenyl)phenyl] 4-O-ethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylate

C29H24N2O4 — CID 42635612

IUPAC6-O-[4-(4-cyanophenyl)phenyl] 4-O-ethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylate
SMILESCCOC(=O)C1Nc2c(C(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)cccc2C2C=CCC12
InChIInChI=1S/C29H24N2O4/c1-2-34-29(33)27-24-7-3-5-22(24)23-6-4-8-25(26(23)31-27)28(32)35-21-15-13-20(14-16-21)19-11-9-18(17-30)10-12-19/h3-6,8-16,22,24,27,31H,2,7H2,1H3
InChIKeyPWNURFVWBOOZGR-UHFFFAOYSA-N
MW464.52 g/mol
LogP5.46
Rot. Bonds5

About 6-O-[4-(4-cyanophenyl)phenyl] 4-O-ethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylate

6-O-[4-(4-cyanophenyl)phenyl] 4-O-ethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylate (PubChem CID 42635612) has the molecular formula C29H24N2O4 and a molecular weight of 464.52 g/mol. Its IUPAC name is 6-O-[4-(4-cyanophenyl)phenyl] 4-O-ethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylate.

Molecular Properties

Compound Name6-O-[4-(4-cyanophenyl)phenyl] 4-O-ethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylate
PubChem CID42635612
Molecular FormulaC29H24N2O4
Molecular Weight464.52 g/mol
Exact Mass464.17
IUPAC Name6-O-[4-(4-cyanophenyl)phenyl] 4-O-ethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylate
SMILESCCOC(=O)C1Nc2c(C(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)cccc2C2C=CCC12
InChIInChI=1S/C29H24N2O4/c1-2-34-29(33)27-24-7-3-5-22(24)23-6-4-8-25(26(23)31-27)28(32)35-21-15-13-20(14-16-21)19-11-9-18(17-30)10-12-19/h3-6,8-16,22,24,27,31H,2,7H2,1H3
InChIKeyPWNURFVWBOOZGR-UHFFFAOYSA-N
XLogP5.46
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 6-O-[4-(4-cyanophenyl)phenyl] 4-O-ethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylate?
The IUPAC name of 6-O-[4-(4-cyanophenyl)phenyl] 4-O-ethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylate (CID 42635612) is 6-O-[4-(4-cyanophenyl)phenyl] 4-O-ethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylate.
What is the SMILES notation for 6-O-[4-(4-cyanophenyl)phenyl] 4-O-ethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylate?
The canonical SMILES for 6-O-[4-(4-cyanophenyl)phenyl] 4-O-ethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylate is CCOC(=O)C1Nc2c(C(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)cccc2C2C=CCC12.
What is the InChIKey of 6-O-[4-(4-cyanophenyl)phenyl] 4-O-ethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylate?
The InChIKey is PWNURFVWBOOZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O4/c1-2-34-29(33)27-24-7-3-5-22(24)23-6-4-8-25(26(23)31-27)28(32)35-21-15-13-20(14-16-21)19-11-9-18(17-30)10-12-19/h3-6,8-16,22,24,27,31H,2,7H2,1H3.
What are the key properties of 6-O-[4-(4-cyanophenyl)phenyl] 4-O-ethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylate?
6-O-[4-(4-cyanophenyl)phenyl] 4-O-ethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylate has a molecular weight of 464.52 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[4-(4-cyanophenyl)phenyl] 4-O-ethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylate is sourced from PubChem (CID 42635612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).