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

C27H24Cl2N2O2 — CID 17241315

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

4-(2,3-dichlorophenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17241315) has the molecular formula C27H24Cl2N2O2 and a molecular weight of 479.41 g/mol. Its IUPAC name is 4-(2,3-dichlorophenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-(2,3-dichlorophenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• PubChem CID: 17241315
• Molecular Formula: C27H24Cl2N2O2
• Molecular Weight: 479.41 g/mol
• Exact Mass: 478.12
• IUPAC Name: 4-(2,3-dichlorophenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• SMILES: CCOc1ccc(NC(=O)c2cccc3c2NC(c2cccc(Cl)c2Cl)C2CC=CC32)cc1
• InChI: InChI=1S/C27H24Cl2N2O2/c1-2-33-17-14-12-16(13-15-17)30-27(32)22-10-4-8-20-18-6-3-7-19(18)25(31-26(20)22)21-9-5-11-23(28)24(21)29/h3-6,8-15,18-19,25,31H,2,7H2,1H3,(H,30,32)
• InChIKey: WDSITSOPKINXFT-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.41
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
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-(2,3-dichlorophenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The IUPAC name of 4-(2,3-dichlorophenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17241315) is 4-(2,3-dichlorophenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

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

The canonical SMILES for 4-(2,3-dichlorophenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is CCOc1ccc(NC(=O)c2cccc3c2NC(c2cccc(Cl)c2Cl)C2CC=CC32)cc1.

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

The InChIKey is WDSITSOPKINXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N2O2/c1-2-33-17-14-12-16(13-15-17)30-27(32)22-10-4-8-20-18-6-3-7-19(18)25(31-26(20)22)21-9-5-11-23(28)24(21)29/h3-6,8-15,18-19,25,31H,2,7H2,1H3,(H,30,32).

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

4-(2,3-dichlorophenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide has a molecular weight of 479.41 g/mol, XLogP of 7.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dichlorophenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17241315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).