4-(2-methoxynaphthalen-1-yl)-8-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C28H29NO3 — CID 17242419

About 4-(2-methoxynaphthalen-1-yl)-8-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-(2-methoxynaphthalen-1-yl)-8-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17242419) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is 4-(2-methoxynaphthalen-1-yl)-8-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 4-(2-methoxynaphthalen-1-yl)-8-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17242419
• Molecular Formula: C28H29NO3
• Molecular Weight: 427.54 g/mol
• Exact Mass: 427.21
• IUPAC Name: 4-(2-methoxynaphthalen-1-yl)-8-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1ccc2ccccc2c1C1Nc2ccc(OCC3CCCO3)cc2C2C=CCC21
• InChI: InChI=1S/C28H29NO3/c1-30-26-14-11-18-6-2-3-8-21(18)27(26)28-23-10-4-9-22(23)24-16-19(12-13-25(24)29-28)32-17-20-7-5-15-31-20/h2-4,6,8-9,11-14,16,20,22-23,28-29H,5,7,10,15,17H2,1H3
• InChIKey: KQSHWLBSNDBQNR-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.54
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxynaphthalen-1-yl)-8-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 4-(2-methoxynaphthalen-1-yl)-8-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17242419) is 4-(2-methoxynaphthalen-1-yl)-8-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for 4-(2-methoxynaphthalen-1-yl)-8-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for 4-(2-methoxynaphthalen-1-yl)-8-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccc2ccccc2c1C1Nc2ccc(OCC3CCCO3)cc2C2C=CCC21.

What is the InChIKey of 4-(2-methoxynaphthalen-1-yl)-8-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is KQSHWLBSNDBQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3/c1-30-26-14-11-18-6-2-3-8-21(18)27(26)28-23-10-4-9-22(23)24-16-19(12-13-25(24)29-28)32-17-20-7-5-15-31-20/h2-4,6,8-9,11-14,16,20,22-23,28-29H,5,7,10,15,17H2,1H3.

What are the key properties of 4-(2-methoxynaphthalen-1-yl)-8-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

4-(2-methoxynaphthalen-1-yl)-8-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 427.54 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methoxynaphthalen-1-yl)-8-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17242419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).