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

C25H28N2O5 — CID 134786533

IUPACethyl (1R,2S,3aS,9bS)-3-acetyl-5-(2-methoxyethyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2c3ccccc3N(CCOC)C(=O)[C@H]2N(C(C)=O)[C@@H]1c1ccccc1
InChIInChI=1S/C25H28N2O5/c1-4-32-25(30)21-20-18-12-8-9-13-19(18)26(14-15-31-3)24(29)23(20)27(16(2)28)22(21)17-10-6-5-7-11-17/h5-13,20-23H,4,14-15H2,1-3H3/t20-,21-,22-,23+/m1/s1
InChIKeyFOKHBJFDWCXNDF-ODAXIHTASA-N
MW436.51 g/mol
LogP2.91
Rot. Bonds6

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

ethyl (1R,2S,3aS,9bS)-3-acetyl-5-(2-methoxyethyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1-carboxylate (PubChem CID 134786533) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is ethyl (1R,2S,3aS,9bS)-3-acetyl-5-(2-methoxyethyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,3aS,9bS)-3-acetyl-5-(2-methoxyethyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1-carboxylate
PubChem CID134786533
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Nameethyl (1R,2S,3aS,9bS)-3-acetyl-5-(2-methoxyethyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2c3ccccc3N(CCOC)C(=O)[C@H]2N(C(C)=O)[C@@H]1c1ccccc1
InChIInChI=1S/C25H28N2O5/c1-4-32-25(30)21-20-18-12-8-9-13-19(18)26(14-15-31-3)24(29)23(20)27(16(2)28)22(21)17-10-6-5-7-11-17/h5-13,20-23H,4,14-15H2,1-3H3/t20-,21-,22-,23+/m1/s1
InChIKeyFOKHBJFDWCXNDF-ODAXIHTASA-N
XLogP2.91
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,3aS,9bS)-3-acetyl-5-(2-methoxyethyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1-carboxylate?
The IUPAC name of ethyl (1R,2S,3aS,9bS)-3-acetyl-5-(2-methoxyethyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1-carboxylate (CID 134786533) is ethyl (1R,2S,3aS,9bS)-3-acetyl-5-(2-methoxyethyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S,3aS,9bS)-3-acetyl-5-(2-methoxyethyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1-carboxylate?
The canonical SMILES for ethyl (1R,2S,3aS,9bS)-3-acetyl-5-(2-methoxyethyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1-carboxylate is CCOC(=O)[C@@H]1[C@H]2c3ccccc3N(CCOC)C(=O)[C@H]2N(C(C)=O)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (1R,2S,3aS,9bS)-3-acetyl-5-(2-methoxyethyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1-carboxylate?
The InChIKey is FOKHBJFDWCXNDF-ODAXIHTASA-N. The full InChI is InChI=1S/C25H28N2O5/c1-4-32-25(30)21-20-18-12-8-9-13-19(18)26(14-15-31-3)24(29)23(20)27(16(2)28)22(21)17-10-6-5-7-11-17/h5-13,20-23H,4,14-15H2,1-3H3/t20-,21-,22-,23+/m1/s1.
What are the key properties of ethyl (1R,2S,3aS,9bS)-3-acetyl-5-(2-methoxyethyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1-carboxylate?
ethyl (1R,2S,3aS,9bS)-3-acetyl-5-(2-methoxyethyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,3aS,9bS)-3-acetyl-5-(2-methoxyethyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1-carboxylate is sourced from PubChem (CID 134786533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).