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

C24H29NO4 — CID 17236983

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

6-propan-2-yloxy-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17236983) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is 6-propan-2-yloxy-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 6-propan-2-yloxy-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17236983
• Molecular Formula: C24H29NO4
• Molecular Weight: 395.50 g/mol
• Exact Mass: 395.21
• IUPAC Name: 6-propan-2-yloxy-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1cc(C2Nc3c(OC(C)C)cccc3C3C=CCC32)cc(OC)c1OC
• InChI: InChI=1S/C24H29NO4/c1-14(2)29-19-11-7-10-18-16-8-6-9-17(16)22(25-23(18)19)15-12-20(26-3)24(28-5)21(13-15)27-4/h6-8,10-14,16-17,22,25H,9H2,1-5H3
• InChIKey: BDLNVXVHFPXATJ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 48.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.50
LogP ≤ 5	5.33
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-propan-2-yloxy-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 6-propan-2-yloxy-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17236983) is 6-propan-2-yloxy-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

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

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

The InChIKey is BDLNVXVHFPXATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-14(2)29-19-11-7-10-18-16-8-6-9-17(16)22(25-23(18)19)15-12-20(26-3)24(28-5)21(13-15)27-4/h6-8,10-14,16-17,22,25H,9H2,1-5H3.

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

6-propan-2-yloxy-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 395.50 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-propan-2-yloxy-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17236983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).