ethyl (3aS,4R,9bS)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

C24H25NO3S — CID 6969653

About ethyl (3aS,4R,9bS)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

ethyl (3aS,4R,9bS)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (PubChem CID 6969653) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is ethyl (3aS,4R,9bS)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

Molecular Properties

• Compound Name: ethyl (3aS,4R,9bS)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
• PubChem CID: 6969653
• Molecular Formula: C24H25NO3S
• Molecular Weight: 407.54 g/mol
• Exact Mass: 407.16
• IUPAC Name: ethyl (3aS,4R,9bS)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cccc(OC3CSC3)c1)N2
• InChI: InChI=1S/C24H25NO3S/c1-2-27-24(26)16-9-10-22-21(12-16)19-7-4-8-20(19)23(25-22)15-5-3-6-17(11-15)28-18-13-29-14-18/h3-7,9-12,18-20,23,25H,2,8,13-14H2,1H3/t19-,20-,23-/m0/s1
• InChIKey: DHDYXANJRQUVLF-JTAQYXEDSA-N
• XLogP: 5.18
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.54
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 ethyl (3aS,4R,9bS)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The IUPAC name of ethyl (3aS,4R,9bS)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (CID 6969653) is ethyl (3aS,4R,9bS)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

What is the SMILES notation for ethyl (3aS,4R,9bS)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The canonical SMILES for ethyl (3aS,4R,9bS)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is CCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cccc(OC3CSC3)c1)N2.

What is the InChIKey of ethyl (3aS,4R,9bS)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The InChIKey is DHDYXANJRQUVLF-JTAQYXEDSA-N. The full InChI is InChI=1S/C24H25NO3S/c1-2-27-24(26)16-9-10-22-21(12-16)19-7-4-8-20(19)23(25-22)15-5-3-6-17(11-15)28-18-13-29-14-18/h3-7,9-12,18-20,23,25H,2,8,13-14H2,1H3/t19-,20-,23-/m0/s1.

What are the key properties of ethyl (3aS,4R,9bS)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

ethyl (3aS,4R,9bS)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate has a molecular weight of 407.54 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3aS,4R,9bS)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is sourced from PubChem (CID 6969653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).