1-O-benzyl 4-O-ethyl (3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate

C22H23BrN2O4 — CID 134838895

IUPAC1-O-benzyl 4-O-ethyl (3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate
SMILESCCOC(=O)[C@H]1Nc2ccc(Br)cc2[C@@H]2[C@H]1CCN2C(=O)OCc1ccccc1
InChIInChI=1S/C22H23BrN2O4/c1-2-28-21(26)19-16-10-11-25(22(27)29-13-14-6-4-3-5-7-14)20(16)17-12-15(23)8-9-18(17)24-19/h3-9,12,16,19-20,24H,2,10-11,13H2,1H3/t16-,19-,20-/m0/s1
InChIKeyQQVBGPHRJLJWJH-VDGAXYAQSA-N
MW459.34 g/mol
LogP4.51
Rot. Bonds4

About 1-O-benzyl 4-O-ethyl (3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate

1-O-benzyl 4-O-ethyl (3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate (PubChem CID 134838895) has the molecular formula C22H23BrN2O4 and a molecular weight of 459.34 g/mol. Its IUPAC name is 1-O-benzyl 4-O-ethyl (3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-ethyl (3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate
PubChem CID134838895
Molecular FormulaC22H23BrN2O4
Molecular Weight459.34 g/mol
Exact Mass458.08
IUPAC Name1-O-benzyl 4-O-ethyl (3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate
SMILESCCOC(=O)[C@H]1Nc2ccc(Br)cc2[C@@H]2[C@H]1CCN2C(=O)OCc1ccccc1
InChIInChI=1S/C22H23BrN2O4/c1-2-28-21(26)19-16-10-11-25(22(27)29-13-14-6-4-3-5-7-14)20(16)17-12-15(23)8-9-18(17)24-19/h3-9,12,16,19-20,24H,2,10-11,13H2,1H3/t16-,19-,20-/m0/s1
InChIKeyQQVBGPHRJLJWJH-VDGAXYAQSA-N
XLogP4.51
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-benzyl 4-O-ethyl (3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-ethyl (3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate?
The IUPAC name of 1-O-benzyl 4-O-ethyl (3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate (CID 134838895) is 1-O-benzyl 4-O-ethyl (3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-ethyl (3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-ethyl (3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate is CCOC(=O)[C@H]1Nc2ccc(Br)cc2[C@@H]2[C@H]1CCN2C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 4-O-ethyl (3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate?
The InChIKey is QQVBGPHRJLJWJH-VDGAXYAQSA-N. The full InChI is InChI=1S/C22H23BrN2O4/c1-2-28-21(26)19-16-10-11-25(22(27)29-13-14-6-4-3-5-7-14)20(16)17-12-15(23)8-9-18(17)24-19/h3-9,12,16,19-20,24H,2,10-11,13H2,1H3/t16-,19-,20-/m0/s1.
What are the key properties of 1-O-benzyl 4-O-ethyl (3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate?
1-O-benzyl 4-O-ethyl (3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate has a molecular weight of 459.34 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-ethyl (3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate is sourced from PubChem (CID 134838895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).