1-[4-[4-(diethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone

C24H28N2O — CID 17238861

About 1-[4-[4-(diethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone

1-[4-[4-(diethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone (PubChem CID 17238861) has the molecular formula C24H28N2O and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-[4-[4-(diethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-(diethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
• PubChem CID: 17238861
• Molecular Formula: C24H28N2O
• Molecular Weight: 360.50 g/mol
• Exact Mass: 360.22
• IUPAC Name: 1-[4-[4-(diethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
• SMILES: CCN(CC)c1ccc(C2Nc3ccc(C(C)=O)cc3C3C=CCC32)cc1
• InChI: InChI=1S/C24H28N2O/c1-4-26(5-2)19-12-9-17(10-13-19)24-21-8-6-7-20(21)22-15-18(16(3)27)11-14-23(22)25-24/h6-7,9-15,20-21,24-25H,4-5,8H2,1-3H3
• InChIKey: PSKYYNSBYKIAQE-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.50
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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 1-[4-[4-(diethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone?

The IUPAC name of 1-[4-[4-(diethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone (CID 17238861) is 1-[4-[4-(diethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone.

What is the SMILES notation for 1-[4-[4-(diethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone?

The canonical SMILES for 1-[4-[4-(diethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone is CCN(CC)c1ccc(C2Nc3ccc(C(C)=O)cc3C3C=CCC32)cc1.

What is the InChIKey of 1-[4-[4-(diethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone?

The InChIKey is PSKYYNSBYKIAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O/c1-4-26(5-2)19-12-9-17(10-13-19)24-21-8-6-7-20(21)22-15-18(16(3)27)11-14-23(22)25-24/h6-7,9-15,20-21,24-25H,4-5,8H2,1-3H3.

What are the key properties of 1-[4-[4-(diethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone?

1-[4-[4-(diethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone has a molecular weight of 360.50 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(diethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone is sourced from PubChem (CID 17238861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).