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

C20H20N2O3 — CID 6543305

IUPAC(3aS,4R,9bR)-6-ethoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCOc1cccc2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C20H20N2O3/c1-2-25-18-8-4-7-17-15-5-3-6-16(15)19(21-20(17)18)13-9-11-14(12-10-13)22(23)24/h3-5,7-12,15-16,19,21H,2,6H2,1H3/t15-,16+,19+/m1/s1
InChIKeyMMFVALGIYAVNPU-GJYPPUQNSA-N
MW336.39 g/mol
LogP4.82
Rot. Bonds4

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

(3aS,4R,9bR)-6-ethoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 6543305) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (3aS,4R,9bR)-6-ethoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bR)-6-ethoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID6543305
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(3aS,4R,9bR)-6-ethoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCOc1cccc2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C20H20N2O3/c1-2-25-18-8-4-7-17-15-5-3-6-16(15)19(21-20(17)18)13-9-11-14(12-10-13)22(23)24/h3-5,7-12,15-16,19,21H,2,6H2,1H3/t15-,16+,19+/m1/s1
InChIKeyMMFVALGIYAVNPU-GJYPPUQNSA-N
XLogP4.82
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.82
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-6-ethoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4R,9bR)-6-ethoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 6543305) is (3aS,4R,9bR)-6-ethoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4R,9bR)-6-ethoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4R,9bR)-6-ethoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCOc1cccc2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@@H]21.
What is the InChIKey of (3aS,4R,9bR)-6-ethoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is MMFVALGIYAVNPU-GJYPPUQNSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-2-25-18-8-4-7-17-15-5-3-6-16(15)19(21-20(17)18)13-9-11-14(12-10-13)22(23)24/h3-5,7-12,15-16,19,21H,2,6H2,1H3/t15-,16+,19+/m1/s1.
What are the key properties of (3aS,4R,9bR)-6-ethoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4R,9bR)-6-ethoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 336.39 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-6-ethoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 6543305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).