6-methoxy-4-(2-methoxynaphthalen-1-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C24H22N2O4 — CID 17242341

About 6-methoxy-4-(2-methoxynaphthalen-1-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

6-methoxy-4-(2-methoxynaphthalen-1-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17242341) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 6-methoxy-4-(2-methoxynaphthalen-1-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 6-methoxy-4-(2-methoxynaphthalen-1-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17242341
• Molecular Formula: C24H22N2O4
• Molecular Weight: 402.45 g/mol
• Exact Mass: 402.16
• IUPAC Name: 6-methoxy-4-(2-methoxynaphthalen-1-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1ccc([N+](=O)[O-])c2c1NC(c1c(OC)ccc3ccccc13)C1CC=CC21
• InChI: InChI=1S/C24H22N2O4/c1-29-19-12-10-14-6-3-4-7-15(14)22(19)23-17-9-5-8-16(17)21-18(26(27)28)11-13-20(30-2)24(21)25-23/h3-8,10-13,16-17,23,25H,9H2,1-2H3
• InChIKey: XZHFFKOZONRKCX-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 73.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.45
LogP ≤ 5	5.59
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 6-methoxy-4-(2-methoxynaphthalen-1-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 6-methoxy-4-(2-methoxynaphthalen-1-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17242341) is 6-methoxy-4-(2-methoxynaphthalen-1-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for 6-methoxy-4-(2-methoxynaphthalen-1-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for 6-methoxy-4-(2-methoxynaphthalen-1-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccc([N+](=O)[O-])c2c1NC(c1c(OC)ccc3ccccc13)C1CC=CC21.

What is the InChIKey of 6-methoxy-4-(2-methoxynaphthalen-1-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is XZHFFKOZONRKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-29-19-12-10-14-6-3-4-7-15(14)22(19)23-17-9-5-8-16(17)21-18(26(27)28)11-13-20(30-2)24(21)25-23/h3-8,10-13,16-17,23,25H,9H2,1-2H3.

What are the key properties of 6-methoxy-4-(2-methoxynaphthalen-1-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

6-methoxy-4-(2-methoxynaphthalen-1-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 402.45 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-4-(2-methoxynaphthalen-1-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17242341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).