methyl 4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate

C24H21NO3 — CID 17243343

About methyl 4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate

methyl 4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate (PubChem CID 17243343) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is methyl 4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
• PubChem CID: 17243343
• Molecular Formula: C24H21NO3
• Molecular Weight: 371.44 g/mol
• Exact Mass: 371.15
• IUPAC Name: methyl 4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
• SMILES: COC(=O)c1cccc2c1NC(c1c(O)ccc3ccccc13)C1CC=CC21
• InChI: InChI=1S/C24H21NO3/c1-28-24(27)19-11-5-9-17-16-8-4-10-18(16)23(25-22(17)19)21-15-7-3-2-6-14(15)12-13-20(21)26/h2-9,11-13,16,18,23,25-26H,10H2,1H3
• InChIKey: WZFHFKGXLLDQRZ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.44
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 methyl 4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?

The IUPAC name of methyl 4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate (CID 17243343) is methyl 4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate.

What is the SMILES notation for methyl 4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?

The canonical SMILES for methyl 4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate is COC(=O)c1cccc2c1NC(c1c(O)ccc3ccccc13)C1CC=CC21.

What is the InChIKey of methyl 4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?

The InChIKey is WZFHFKGXLLDQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3/c1-28-24(27)19-11-5-9-17-16-8-4-10-18(16)23(25-22(17)19)21-15-7-3-2-6-14(15)12-13-20(21)26/h2-9,11-13,16,18,23,25-26H,10H2,1H3.

What are the key properties of methyl 4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?

methyl 4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 5.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate is sourced from PubChem (CID 17243343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).