ethyl (3aS,4R,9bR)-4-(2,4-diacetyloxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

C25H25NO6 — CID 1004394

About ethyl (3aS,4R,9bR)-4-(2,4-diacetyloxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

ethyl (3aS,4R,9bR)-4-(2,4-diacetyloxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (PubChem CID 1004394) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is ethyl (3aS,4R,9bR)-4-(2,4-diacetyloxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

Molecular Properties

• Compound Name: ethyl (3aS,4R,9bR)-4-(2,4-diacetyloxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
• PubChem CID: 1004394
• Molecular Formula: C25H25NO6
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.17
• IUPAC Name: ethyl (3aS,4R,9bR)-4-(2,4-diacetyloxyphenyl)-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](c1ccc(OC(C)=O)cc1OC(C)=O)N2
• InChI: InChI=1S/C25H25NO6/c1-4-30-25(29)16-8-11-22-21(12-16)18-6-5-7-19(18)24(26-22)20-10-9-17(31-14(2)27)13-23(20)32-15(3)28/h5-6,8-13,18-19,24,26H,4,7H2,1-3H3/t18-,19+,24-/m1/s1
• InChIKey: RGBNOSSQZDJADT-YDIMBITNSA-N
• XLogP: 4.54
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4R,9bR)-4-(2,4-diacetyloxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The IUPAC name of ethyl (3aS,4R,9bR)-4-(2,4-diacetyloxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (CID 1004394) is ethyl (3aS,4R,9bR)-4-(2,4-diacetyloxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

What is the SMILES notation for ethyl (3aS,4R,9bR)-4-(2,4-diacetyloxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The canonical SMILES for ethyl (3aS,4R,9bR)-4-(2,4-diacetyloxyphenyl)-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](c1ccc(OC(C)=O)cc1OC(C)=O)N2.

What is the InChIKey of ethyl (3aS,4R,9bR)-4-(2,4-diacetyloxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The InChIKey is RGBNOSSQZDJADT-YDIMBITNSA-N. The full InChI is InChI=1S/C25H25NO6/c1-4-30-25(29)16-8-11-22-21(12-16)18-6-5-7-19(18)24(26-22)20-10-9-17(31-14(2)27)13-23(20)32-15(3)28/h5-6,8-13,18-19,24,26H,4,7H2,1-3H3/t18-,19+,24-/m1/s1.

What are the key properties of ethyl (3aS,4R,9bR)-4-(2,4-diacetyloxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

ethyl (3aS,4R,9bR)-4-(2,4-diacetyloxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate has a molecular weight of 435.48 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3aS,4R,9bR)-4-(2,4-diacetyloxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is sourced from PubChem (CID 1004394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).