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

C28H28N2O3 — CID 17238262

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

4-(4-hydroxy-3-methoxyphenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17238262) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 4-(4-hydroxy-3-methoxyphenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-(4-hydroxy-3-methoxyphenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• PubChem CID: 17238262
• Molecular Formula: C28H28N2O3
• Molecular Weight: 440.54 g/mol
• Exact Mass: 440.21
• IUPAC Name: 4-(4-hydroxy-3-methoxyphenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• SMILES: COc1cc(C2Nc3c(C(=O)NCCc4ccccc4)cccc3C3C=CCC32)ccc1O
• InChI: InChI=1S/C28H28N2O3/c1-33-25-17-19(13-14-24(25)31)26-21-10-5-9-20(21)22-11-6-12-23(27(22)30-26)28(32)29-16-15-18-7-3-2-4-8-18/h2-9,11-14,17,20-21,26,30-31H,10,15-16H2,1H3,(H,29,32)
• InChIKey: ADLICJWSMMHIBU-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.54
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-(4-hydroxy-3-methoxyphenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The IUPAC name of 4-(4-hydroxy-3-methoxyphenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17238262) is 4-(4-hydroxy-3-methoxyphenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

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

The canonical SMILES for 4-(4-hydroxy-3-methoxyphenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is COc1cc(C2Nc3c(C(=O)NCCc4ccccc4)cccc3C3C=CCC32)ccc1O.

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

The InChIKey is ADLICJWSMMHIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-33-25-17-19(13-14-24(25)31)26-21-10-5-9-20(21)22-11-6-12-23(27(22)30-26)28(32)29-16-15-18-7-3-2-4-8-18/h2-9,11-14,17,20-21,26,30-31H,10,15-16H2,1H3,(H,29,32).

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

4-(4-hydroxy-3-methoxyphenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide has a molecular weight of 440.54 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-hydroxy-3-methoxyphenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17238262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).