diethyl (1R,3aS,9bS)-5-(2-acetyloxyethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate

C22H28N2O7 — CID 134786322

About diethyl (1R,3aS,9bS)-5-(2-acetyloxyethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate

diethyl (1R,3aS,9bS)-5-(2-acetyloxyethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate (PubChem CID 134786322) has the molecular formula C22H28N2O7 and a molecular weight of 432.47 g/mol. Its IUPAC name is diethyl (1R,3aS,9bS)-5-(2-acetyloxyethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (1R,3aS,9bS)-5-(2-acetyloxyethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate
• PubChem CID: 134786322
• Molecular Formula: C22H28N2O7
• Molecular Weight: 432.47 g/mol
• Exact Mass: 432.19
• IUPAC Name: diethyl (1R,3aS,9bS)-5-(2-acetyloxyethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate
• SMILES: CCOC(=O)[C@H]1CN(C(=O)OCC)[C@]2(C)C(=O)N(CCOC(C)=O)c3ccccc3[C@H]12
• InChI: InChI=1S/C22H28N2O7/c1-5-29-19(26)16-13-24(21(28)30-6-2)22(4)18(16)15-9-7-8-10-17(15)23(20(22)27)11-12-31-14(3)25/h7-10,16,18H,5-6,11-13H2,1-4H3/t16-,18+,22-/m0/s1
• InChIKey: PHYPLTKPCXFLEA-CECAUBDESA-N
• XLogP: 2.09
• TPSA: 102.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.47
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,3aS,9bS)-5-(2-acetyloxyethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate?

The IUPAC name of diethyl (1R,3aS,9bS)-5-(2-acetyloxyethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate (CID 134786322) is diethyl (1R,3aS,9bS)-5-(2-acetyloxyethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate.

What is the SMILES notation for diethyl (1R,3aS,9bS)-5-(2-acetyloxyethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate?

The canonical SMILES for diethyl (1R,3aS,9bS)-5-(2-acetyloxyethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate is CCOC(=O)[C@H]1CN(C(=O)OCC)[C@]2(C)C(=O)N(CCOC(C)=O)c3ccccc3[C@H]12.

What is the InChIKey of diethyl (1R,3aS,9bS)-5-(2-acetyloxyethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate?

The InChIKey is PHYPLTKPCXFLEA-CECAUBDESA-N. The full InChI is InChI=1S/C22H28N2O7/c1-5-29-19(26)16-13-24(21(28)30-6-2)22(4)18(16)15-9-7-8-10-17(15)23(20(22)27)11-12-31-14(3)25/h7-10,16,18H,5-6,11-13H2,1-4H3/t16-,18+,22-/m0/s1.

What are the key properties of diethyl (1R,3aS,9bS)-5-(2-acetyloxyethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate?

diethyl (1R,3aS,9bS)-5-(2-acetyloxyethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate has a molecular weight of 432.47 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (1R,3aS,9bS)-5-(2-acetyloxyethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate is sourced from PubChem (CID 134786322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).