4-(6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-N,N-dimethylaniline

C21H23N3O3 — CID 17237221

About 4-(6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-N,N-dimethylaniline

4-(6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-N,N-dimethylaniline (PubChem CID 17237221) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-(6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-(6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-N,N-dimethylaniline
• PubChem CID: 17237221
• Molecular Formula: C21H23N3O3
• Molecular Weight: 365.43 g/mol
• Exact Mass: 365.17
• IUPAC Name: 4-(6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-N,N-dimethylaniline
• SMILES: COc1ccc([N+](=O)[O-])c2c1NC(c1ccc(N(C)C)cc1)C1CC=CC21
• InChI: InChI=1S/C21H23N3O3/c1-23(2)14-9-7-13(8-10-14)20-16-6-4-5-15(16)19-17(24(25)26)11-12-18(27-3)21(19)22-20/h4-5,7-12,15-16,20,22H,6H2,1-3H3
• InChIKey: GYKXUYGPIYATMK-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 67.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.43
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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 4-(6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-N,N-dimethylaniline?

The IUPAC name of 4-(6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-N,N-dimethylaniline (CID 17237221) is 4-(6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-N,N-dimethylaniline.

What is the SMILES notation for 4-(6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-N,N-dimethylaniline?

The canonical SMILES for 4-(6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-N,N-dimethylaniline is COc1ccc([N+](=O)[O-])c2c1NC(c1ccc(N(C)C)cc1)C1CC=CC21.

What is the InChIKey of 4-(6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-N,N-dimethylaniline?

The InChIKey is GYKXUYGPIYATMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-23(2)14-9-7-13(8-10-14)20-16-6-4-5-15(16)19-17(24(25)26)11-12-18(27-3)21(19)22-20/h4-5,7-12,15-16,20,22H,6H2,1-3H3.

What are the key properties of 4-(6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-N,N-dimethylaniline?

4-(6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-N,N-dimethylaniline has a molecular weight of 365.43 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-N,N-dimethylaniline is sourced from PubChem (CID 17237221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).