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

C23H27NO2 — CID 17241940

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

4-(3,4-dimethoxyphenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17241940) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 4-(3,4-dimethoxyphenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17241940
• Molecular Formula: C23H27NO2
• Molecular Weight: 349.47 g/mol
• Exact Mass: 349.20
• IUPAC Name: 4-(3,4-dimethoxyphenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1ccc(C2Nc3c(C(C)C)cccc3C3C=CCC32)cc1OC
• InChI: InChI=1S/C23H27NO2/c1-14(2)16-7-5-10-19-17-8-6-9-18(17)22(24-23(16)19)15-11-12-20(25-3)21(13-15)26-4/h5-8,10-14,17-18,22,24H,9H2,1-4H3
• InChIKey: XRWYNVCHTIVVFS-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	349.47
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 4-(3,4-dimethoxyphenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17241940) is 4-(3,4-dimethoxyphenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for 4-(3,4-dimethoxyphenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccc(C2Nc3c(C(C)C)cccc3C3C=CCC32)cc1OC.

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

The InChIKey is XRWYNVCHTIVVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2/c1-14(2)16-7-5-10-19-17-8-6-9-18(17)22(24-23(16)19)15-11-12-20(25-3)21(13-15)26-4/h5-8,10-14,17-18,22,24H,9H2,1-4H3.

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

4-(3,4-dimethoxyphenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 349.47 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dimethoxyphenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17241940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).