[(2S)-oxolan-2-yl]methyl (4R,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C27H26BrNO7 — CID 94854402

About [(2S)-oxolan-2-yl]methyl (4R,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

[(2S)-oxolan-2-yl]methyl (4R,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 94854402) has the molecular formula C27H26BrNO7 and a molecular weight of 556.41 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl (4R,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-oxolan-2-yl]methyl (4R,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 94854402
• Molecular Formula: C27H26BrNO7
• Molecular Weight: 556.41 g/mol
• Exact Mass: 555.09
• IUPAC Name: [(2S)-oxolan-2-yl]methyl (4R,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cc3c(cc2Br)OCO3)C2=C(C[C@@H](c3ccco3)CC2=O)N1
• InChI: InChI=1S/C27H26BrNO7/c1-14-24(27(31)34-12-16-4-2-6-32-16)25(17-10-22-23(11-18(17)28)36-13-35-22)26-19(29-14)8-15(9-20(26)30)21-5-3-7-33-21/h3,5,7,10-11,15-16,25,29H,2,4,6,8-9,12-13H2,1H3/t15-,16+,25+/m1/s1
• InChIKey: VZGMIIWVUDSPCS-TWKFVSLJSA-N
• XLogP: 4.85
• TPSA: 96.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.41
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl (4R,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of [(2S)-oxolan-2-yl]methyl (4R,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 94854402) is [(2S)-oxolan-2-yl]methyl (4R,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for [(2S)-oxolan-2-yl]methyl (4R,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for [(2S)-oxolan-2-yl]methyl (4R,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cc3c(cc2Br)OCO3)C2=C(C[C@@H](c3ccco3)CC2=O)N1.

What is the InChIKey of [(2S)-oxolan-2-yl]methyl (4R,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is VZGMIIWVUDSPCS-TWKFVSLJSA-N. The full InChI is InChI=1S/C27H26BrNO7/c1-14-24(27(31)34-12-16-4-2-6-32-16)25(17-10-22-23(11-18(17)28)36-13-35-22)26-19(29-14)8-15(9-20(26)30)21-5-3-7-33-21/h3,5,7,10-11,15-16,25,29H,2,4,6,8-9,12-13H2,1H3/t15-,16+,25+/m1/s1.

What are the key properties of [(2S)-oxolan-2-yl]methyl (4R,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

[(2S)-oxolan-2-yl]methyl (4R,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 556.41 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-oxolan-2-yl]methyl (4R,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 94854402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).