6-(2-methylpropoxy)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C25H31NO4 — CID 17236966

About 6-(2-methylpropoxy)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

6-(2-methylpropoxy)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17236966) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is 6-(2-methylpropoxy)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 6-(2-methylpropoxy)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17236966
• Molecular Formula: C25H31NO4
• Molecular Weight: 409.53 g/mol
• Exact Mass: 409.23
• IUPAC Name: 6-(2-methylpropoxy)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1cc(C2Nc3c(OCC(C)C)cccc3C3C=CCC32)cc(OC)c1OC
• InChI: InChI=1S/C25H31NO4/c1-15(2)14-30-20-11-7-10-19-17-8-6-9-18(17)23(26-24(19)20)16-12-21(27-3)25(29-5)22(13-16)28-4/h6-8,10-13,15,17-18,23,26H,9,14H2,1-5H3
• InChIKey: LFXULZYPBIRMJR-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 48.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.53
LogP ≤ 5	5.57
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'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropoxy)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 6-(2-methylpropoxy)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17236966) is 6-(2-methylpropoxy)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for 6-(2-methylpropoxy)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for 6-(2-methylpropoxy)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cc(C2Nc3c(OCC(C)C)cccc3C3C=CCC32)cc(OC)c1OC.

What is the InChIKey of 6-(2-methylpropoxy)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is LFXULZYPBIRMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4/c1-15(2)14-30-20-11-7-10-19-17-8-6-9-18(17)23(26-24(19)20)16-12-21(27-3)25(29-5)22(13-16)28-4/h6-8,10-13,15,17-18,23,26H,9,14H2,1-5H3.

What are the key properties of 6-(2-methylpropoxy)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

6-(2-methylpropoxy)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 409.53 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-methylpropoxy)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17236966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).