9-chloro-6-methoxy-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H19ClN2O4 — CID 2975886

About 9-chloro-6-methoxy-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

9-chloro-6-methoxy-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 2975886) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is 9-chloro-6-methoxy-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 9-chloro-6-methoxy-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 2975886
• Molecular Formula: C20H19ClN2O4
• Molecular Weight: 386.84 g/mol
• Exact Mass: 386.10
• IUPAC Name: 9-chloro-6-methoxy-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1ccc(C2Nc3c(OC)ccc(Cl)c3C3C=CCC32)cc1[N+](=O)[O-]
• InChI: InChI=1S/C20H19ClN2O4/c1-26-16-8-6-11(10-15(16)23(24)25)19-13-5-3-4-12(13)18-14(21)7-9-17(27-2)20(18)22-19/h3-4,6-10,12-13,19,22H,5H2,1-2H3
• InChIKey: LOMHKTSXDZGTJT-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 73.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.84
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 9-chloro-6-methoxy-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 9-chloro-6-methoxy-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 2975886) is 9-chloro-6-methoxy-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for 9-chloro-6-methoxy-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for 9-chloro-6-methoxy-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccc(C2Nc3c(OC)ccc(Cl)c3C3C=CCC32)cc1[N+](=O)[O-].

What is the InChIKey of 9-chloro-6-methoxy-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is LOMHKTSXDZGTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-26-16-8-6-11(10-15(16)23(24)25)19-13-5-3-4-12(13)18-14(21)7-9-17(27-2)20(18)22-19/h3-4,6-10,12-13,19,22H,5H2,1-2H3.

What are the key properties of 9-chloro-6-methoxy-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

9-chloro-6-methoxy-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 386.84 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-6-methoxy-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 2975886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).