9-nitro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol

C21H22N2O6 — CID 17236897

About 9-nitro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol

9-nitro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol (PubChem CID 17236897) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 9-nitro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol.

Molecular Properties

• Compound Name: 9-nitro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
• PubChem CID: 17236897
• Molecular Formula: C21H22N2O6
• Molecular Weight: 398.42 g/mol
• Exact Mass: 398.15
• IUPAC Name: 9-nitro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
• SMILES: COc1cc(C2Nc3c(O)ccc([N+](=O)[O-])c3C3C=CCC32)cc(OC)c1OC
• InChI: InChI=1S/C21H22N2O6/c1-27-16-9-11(10-17(28-2)21(16)29-3)19-13-6-4-5-12(13)18-14(23(25)26)7-8-15(24)20(18)22-19/h4-5,7-10,12-13,19,22,24H,6H2,1-3H3
• InChIKey: PGMWAVBRTZOEJS-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 103.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.42
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-nitro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?

The IUPAC name of 9-nitro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol (CID 17236897) is 9-nitro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol.

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

The canonical SMILES for 9-nitro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol is COc1cc(C2Nc3c(O)ccc([N+](=O)[O-])c3C3C=CCC32)cc(OC)c1OC.

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

The InChIKey is PGMWAVBRTZOEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-27-16-9-11(10-17(28-2)21(16)29-3)19-13-6-4-5-12(13)18-14(23(25)26)7-8-15(24)20(18)22-19/h4-5,7-10,12-13,19,22,24H,6H2,1-3H3.

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

9-nitro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol has a molecular weight of 398.42 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-nitro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol is sourced from PubChem (CID 17236897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).