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

C28H34N2O5 — CID 134787068

IUPACethyl (1R,2S,3aS,9bS)-5-(2-methoxyethyl)-3-(3-methylbutanoyl)-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(=O)CC(C)C)[C@@H]1c1ccccc1
InChIInChI=1S/C28H34N2O5/c1-5-35-28(33)24-23-20-13-9-10-14-21(20)29(15-16-34-4)27(32)26(23)30(22(31)17-18(2)3)25(24)19-11-7-6-8-12-19/h6-14,18,23-26H,5,15-17H2,1-4H3/t23-,24-,25-,26+/m1/s1
InChIKeyYAXVXCXFZHBTJD-POTDNYQPSA-N
MW478.59 g/mol
LogP3.94
Rot. Bonds8

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

ethyl (1R,2S,3aS,9bS)-5-(2-methoxyethyl)-3-(3-methylbutanoyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1-carboxylate (PubChem CID 134787068) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is ethyl (1R,2S,3aS,9bS)-5-(2-methoxyethyl)-3-(3-methylbutanoyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,3aS,9bS)-5-(2-methoxyethyl)-3-(3-methylbutanoyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1-carboxylate
PubChem CID134787068
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Nameethyl (1R,2S,3aS,9bS)-5-(2-methoxyethyl)-3-(3-methylbutanoyl)-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(=O)CC(C)C)[C@@H]1c1ccccc1
InChIInChI=1S/C28H34N2O5/c1-5-35-28(33)24-23-20-13-9-10-14-21(20)29(15-16-34-4)27(32)26(23)30(22(31)17-18(2)3)25(24)19-11-7-6-8-12-19/h6-14,18,23-26H,5,15-17H2,1-4H3/t23-,24-,25-,26+/m1/s1
InChIKeyYAXVXCXFZHBTJD-POTDNYQPSA-N
XLogP3.94
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (1R,2S,3aS,9bS)-5-(2-methoxyethyl)-3-(3-methylbutanoyl)-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)-5-(2-methoxyethyl)-3-(3-methylbutanoyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1-carboxylate?
The IUPAC name of ethyl (1R,2S,3aS,9bS)-5-(2-methoxyethyl)-3-(3-methylbutanoyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1-carboxylate (CID 134787068) is ethyl (1R,2S,3aS,9bS)-5-(2-methoxyethyl)-3-(3-methylbutanoyl)-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)-5-(2-methoxyethyl)-3-(3-methylbutanoyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1-carboxylate?
The canonical SMILES for ethyl (1R,2S,3aS,9bS)-5-(2-methoxyethyl)-3-(3-methylbutanoyl)-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(=O)CC(C)C)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (1R,2S,3aS,9bS)-5-(2-methoxyethyl)-3-(3-methylbutanoyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1-carboxylate?
The InChIKey is YAXVXCXFZHBTJD-POTDNYQPSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-5-35-28(33)24-23-20-13-9-10-14-21(20)29(15-16-34-4)27(32)26(23)30(22(31)17-18(2)3)25(24)19-11-7-6-8-12-19/h6-14,18,23-26H,5,15-17H2,1-4H3/t23-,24-,25-,26+/m1/s1.
What are the key properties of ethyl (1R,2S,3aS,9bS)-5-(2-methoxyethyl)-3-(3-methylbutanoyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1-carboxylate?
ethyl (1R,2S,3aS,9bS)-5-(2-methoxyethyl)-3-(3-methylbutanoyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1-carboxylate has a molecular weight of 478.59 g/mol, XLogP of 3.94, 8 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)-5-(2-methoxyethyl)-3-(3-methylbutanoyl)-4-oxo-2-phenyl-1,2,3a,9b-tetrahydropyrrolo[2,3-c]quinoline-1-carboxylate is sourced from PubChem (CID 134787068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).