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

C27H26N2O3 — CID 17244155

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

4-(4-nitrophenyl)-6-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17244155) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-6-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 4-(4-nitrophenyl)-6-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17244155
• Molecular Formula: C27H26N2O3
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.19
• IUPAC Name: 4-(4-nitrophenyl)-6-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: O=[N+]([O-])c1ccc(C2Nc3c(OCCCc4ccccc4)cccc3C3C=CCC32)cc1
• InChI: InChI=1S/C27H26N2O3/c30-29(31)21-16-14-20(15-17-21)26-23-11-4-10-22(23)24-12-5-13-25(27(24)28-26)32-18-6-9-19-7-2-1-3-8-19/h1-5,7-8,10,12-17,22-23,26,28H,6,9,11,18H2
• InChIKey: QCQLJWZSHGMDMI-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 64.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.52
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(4-nitrophenyl)-6-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 4-(4-nitrophenyl)-6-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17244155) is 4-(4-nitrophenyl)-6-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for 4-(4-nitrophenyl)-6-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=[N+]([O-])c1ccc(C2Nc3c(OCCCc4ccccc4)cccc3C3C=CCC32)cc1.

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

The InChIKey is QCQLJWZSHGMDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c30-29(31)21-16-14-20(15-17-21)26-23-11-4-10-22(23)24-12-5-13-25(27(24)28-26)32-18-6-9-19-7-2-1-3-8-19/h1-5,7-8,10,12-17,22-23,26,28H,6,9,11,18H2.

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

4-(4-nitrophenyl)-6-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 426.52 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-nitrophenyl)-6-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17244155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).