4-(3,5-dichloro-2-hydroxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

C22H22Cl2N2O2 — CID 17239714

About 4-(3,5-dichloro-2-hydroxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

4-(3,5-dichloro-2-hydroxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17239714) has the molecular formula C22H22Cl2N2O2 and a molecular weight of 417.34 g/mol. Its IUPAC name is 4-(3,5-dichloro-2-hydroxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-(3,5-dichloro-2-hydroxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• PubChem CID: 17239714
• Molecular Formula: C22H22Cl2N2O2
• Molecular Weight: 417.34 g/mol
• Exact Mass: 416.11
• IUPAC Name: 4-(3,5-dichloro-2-hydroxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• SMILES: CCCNC(=O)c1cccc2c1NC(c1cc(Cl)cc(Cl)c1O)C1CC=CC21
• InChI: InChI=1S/C22H22Cl2N2O2/c1-2-9-25-22(28)16-8-4-7-14-13-5-3-6-15(13)20(26-19(14)16)17-10-12(23)11-18(24)21(17)27/h3-5,7-8,10-11,13,15,20,26-27H,2,6,9H2,1H3,(H,25,28)
• InChIKey: YNXAMIFHSZFXJY-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.34
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', '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-(3,5-dichloro-2-hydroxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The IUPAC name of 4-(3,5-dichloro-2-hydroxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17239714) is 4-(3,5-dichloro-2-hydroxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

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

The canonical SMILES for 4-(3,5-dichloro-2-hydroxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is CCCNC(=O)c1cccc2c1NC(c1cc(Cl)cc(Cl)c1O)C1CC=CC21.

What is the InChIKey of 4-(3,5-dichloro-2-hydroxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The InChIKey is YNXAMIFHSZFXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O2/c1-2-9-25-22(28)16-8-4-7-14-13-5-3-6-15(13)20(26-19(14)16)17-10-12(23)11-18(24)21(17)27/h3-5,7-8,10-11,13,15,20,26-27H,2,6,9H2,1H3,(H,25,28).

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

4-(3,5-dichloro-2-hydroxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide has a molecular weight of 417.34 g/mol, XLogP of 5.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dichloro-2-hydroxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17239714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).