4-[4-(diethylamino)phenyl]-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

C26H31N3O — CID 17238927

About 4-[4-(diethylamino)phenyl]-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

4-[4-(diethylamino)phenyl]-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17238927) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is 4-[4-(diethylamino)phenyl]-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(diethylamino)phenyl]-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• PubChem CID: 17238927
• Molecular Formula: C26H31N3O
• Molecular Weight: 401.55 g/mol
• Exact Mass: 401.25
• IUPAC Name: 4-[4-(diethylamino)phenyl]-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• SMILES: C=CCNC(=O)c1cccc2c1NC(c1ccc(N(CC)CC)cc1)C1CC=CC21
• InChI: InChI=1S/C26H31N3O/c1-4-17-27-26(30)23-12-8-11-22-20-9-7-10-21(20)24(28-25(22)23)18-13-15-19(16-14-18)29(5-2)6-3/h4,7-9,11-16,20-21,24,28H,1,5-6,10,17H2,2-3H3,(H,27,30)
• InChIKey: YXAZPBYBCATIMQ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.55
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
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 4-[4-(diethylamino)phenyl]-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The IUPAC name of 4-[4-(diethylamino)phenyl]-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17238927) is 4-[4-(diethylamino)phenyl]-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

What is the SMILES notation for 4-[4-(diethylamino)phenyl]-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The canonical SMILES for 4-[4-(diethylamino)phenyl]-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is C=CCNC(=O)c1cccc2c1NC(c1ccc(N(CC)CC)cc1)C1CC=CC21.

What is the InChIKey of 4-[4-(diethylamino)phenyl]-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The InChIKey is YXAZPBYBCATIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O/c1-4-17-27-26(30)23-12-8-11-22-20-9-7-10-21(20)24(28-25(22)23)18-13-15-19(16-14-18)29(5-2)6-3/h4,7-9,11-16,20-21,24,28H,1,5-6,10,17H2,2-3H3,(H,27,30).

What are the key properties of 4-[4-(diethylamino)phenyl]-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

4-[4-(diethylamino)phenyl]-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide has a molecular weight of 401.55 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(diethylamino)phenyl]-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17238927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).