diethyl (1R,2S,3aS,9bS)-5-(2-methoxyethyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1,3-dicarboxylate

C26H30N2O6 — CID 134787047

IUPACdiethyl (1R,2S,3aS,9bS)-5-(2-methoxyethyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2c3ccccc3N(CCOC)C(=O)[C@H]2N(C(=O)OCC)[C@@H]1c1ccccc1
InChIInChI=1S/C26H30N2O6/c1-4-33-25(30)21-20-18-13-9-10-14-19(18)27(15-16-32-3)24(29)23(20)28(26(31)34-5-2)22(21)17-11-7-6-8-12-17/h6-14,20-23H,4-5,15-16H2,1-3H3/t20-,21-,22-,23+/m1/s1
InChIKeyILQDUHJCFVNQGB-ODAXIHTASA-N
MW466.53 g/mol
LogP3.52
Rot. Bonds7

About diethyl (1R,2S,3aS,9bS)-5-(2-methoxyethyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1,3-dicarboxylate

diethyl (1R,2S,3aS,9bS)-5-(2-methoxyethyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1,3-dicarboxylate (PubChem CID 134787047) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is diethyl (1R,2S,3aS,9bS)-5-(2-methoxyethyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2S,3aS,9bS)-5-(2-methoxyethyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1,3-dicarboxylate
PubChem CID134787047
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Namediethyl (1R,2S,3aS,9bS)-5-(2-methoxyethyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2c3ccccc3N(CCOC)C(=O)[C@H]2N(C(=O)OCC)[C@@H]1c1ccccc1
InChIInChI=1S/C26H30N2O6/c1-4-33-25(30)21-20-18-13-9-10-14-19(18)27(15-16-32-3)24(29)23(20)28(26(31)34-5-2)22(21)17-11-7-6-8-12-17/h6-14,20-23H,4-5,15-16H2,1-3H3/t20-,21-,22-,23+/m1/s1
InChIKeyILQDUHJCFVNQGB-ODAXIHTASA-N
XLogP3.52
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze diethyl (1R,2S,3aS,9bS)-5-(2-methoxyethyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl (1R,2S,3aS,9bS)-5-(2-methoxyethyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1,3-dicarboxylate?
The IUPAC name of diethyl (1R,2S,3aS,9bS)-5-(2-methoxyethyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1,3-dicarboxylate (CID 134787047) is diethyl (1R,2S,3aS,9bS)-5-(2-methoxyethyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1,3-dicarboxylate.
What is the SMILES notation for diethyl (1R,2S,3aS,9bS)-5-(2-methoxyethyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1,3-dicarboxylate?
The canonical SMILES for diethyl (1R,2S,3aS,9bS)-5-(2-methoxyethyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1,3-dicarboxylate is CCOC(=O)[C@@H]1[C@H]2c3ccccc3N(CCOC)C(=O)[C@H]2N(C(=O)OCC)[C@@H]1c1ccccc1.
What is the InChIKey of diethyl (1R,2S,3aS,9bS)-5-(2-methoxyethyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1,3-dicarboxylate?
The InChIKey is ILQDUHJCFVNQGB-ODAXIHTASA-N. The full InChI is InChI=1S/C26H30N2O6/c1-4-33-25(30)21-20-18-13-9-10-14-19(18)27(15-16-32-3)24(29)23(20)28(26(31)34-5-2)22(21)17-11-7-6-8-12-17/h6-14,20-23H,4-5,15-16H2,1-3H3/t20-,21-,22-,23+/m1/s1.
What are the key properties of diethyl (1R,2S,3aS,9bS)-5-(2-methoxyethyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1,3-dicarboxylate?
diethyl (1R,2S,3aS,9bS)-5-(2-methoxyethyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1,3-dicarboxylate has a molecular weight of 466.53 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,2S,3aS,9bS)-5-(2-methoxyethyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1,3-dicarboxylate is sourced from PubChem (CID 134787047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).