6-O-benzyl 2-O-methyl 4-hydroxy-8-[(2S)-5-oxooxolane-2-carbonyl]oxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate

C26H24N2O9 — CID 10649306

IUPAC6-O-benzyl 2-O-methyl 4-hydroxy-8-[(2S)-5-oxooxolane-2-carbonyl]oxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate
SMILESCOC(=O)c1cc2c3c(cc(O)c2[nH]1)N(C(=O)OCc1ccccc1)CC(OC(=O)[C@@H]1CCC(=O)O1)C3
InChIInChI=1S/C26H24N2O9/c1-34-24(31)18-10-17-16-9-15(36-25(32)21-7-8-22(30)37-21)12-28(19(16)11-20(29)23(17)27-18)26(33)35-13-14-5-3-2-4-6-14/h2-6,10-11,15,21,27,29H,7-9,12-13H2,1H3/t15?,21-/m0/s1
InChIKeySNAFXBJBYBYVFP-FXMQYSIJSA-N
MW508.48 g/mol
LogP2.98
Rot. Bonds5

About 6-O-benzyl 2-O-methyl 4-hydroxy-8-[(2S)-5-oxooxolane-2-carbonyl]oxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate

6-O-benzyl 2-O-methyl 4-hydroxy-8-[(2S)-5-oxooxolane-2-carbonyl]oxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate (PubChem CID 10649306) has the molecular formula C26H24N2O9 and a molecular weight of 508.48 g/mol. Its IUPAC name is 6-O-benzyl 2-O-methyl 4-hydroxy-8-[(2S)-5-oxooxolane-2-carbonyl]oxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-benzyl 2-O-methyl 4-hydroxy-8-[(2S)-5-oxooxolane-2-carbonyl]oxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate
PubChem CID10649306
Molecular FormulaC26H24N2O9
Molecular Weight508.48 g/mol
Exact Mass508.15
IUPAC Name6-O-benzyl 2-O-methyl 4-hydroxy-8-[(2S)-5-oxooxolane-2-carbonyl]oxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate
SMILESCOC(=O)c1cc2c3c(cc(O)c2[nH]1)N(C(=O)OCc1ccccc1)CC(OC(=O)[C@@H]1CCC(=O)O1)C3
InChIInChI=1S/C26H24N2O9/c1-34-24(31)18-10-17-16-9-15(36-25(32)21-7-8-22(30)37-21)12-28(19(16)11-20(29)23(17)27-18)26(33)35-13-14-5-3-2-4-6-14/h2-6,10-11,15,21,27,29H,7-9,12-13H2,1H3/t15?,21-/m0/s1
InChIKeySNAFXBJBYBYVFP-FXMQYSIJSA-N
XLogP2.98
TPSA144.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.48
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 6-O-benzyl 2-O-methyl 4-hydroxy-8-[(2S)-5-oxooxolane-2-carbonyl]oxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate with MolForge

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Related Compounds

dimethyl (8S)-8-acetyloxy-4-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate
CID 10694932
dimethyl (8S)-4-(3-acetyloxypropoxy)-8-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate
CID 10075063
[(4R)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate
CID 57324356
benzyl (3S)-3-acetyloxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 70085551
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
1-O-benzyl 3-O-methyl 2-oxopiperidine-1,3-dicarboxylate
CID 54081936
4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60726434
dimethyl 8-methylsulfonyloxy-4-phenylmethoxy-8,9-dihydro-7H-thieno[3,2-f]quinoline-2,6-dicarboxylate
CID 10696903
1-O-benzyl 5-O-methyl (5S)-3-(2-chloroacetyl)-2-oxoimidazolidine-1,5-dicarboxylate
CID 10594314
dimethyl 8-methoxy-4-phenylmethoxy-3,7-dihydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate
CID 10788352
benzyl (2R)-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 22882600
benzyl 3-(2-methoxy-2-oxoethyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate
CID 11337141

Frequently Asked Questions

What is the IUPAC name of 6-O-benzyl 2-O-methyl 4-hydroxy-8-[(2S)-5-oxooxolane-2-carbonyl]oxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate?
The IUPAC name of 6-O-benzyl 2-O-methyl 4-hydroxy-8-[(2S)-5-oxooxolane-2-carbonyl]oxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate (CID 10649306) is 6-O-benzyl 2-O-methyl 4-hydroxy-8-[(2S)-5-oxooxolane-2-carbonyl]oxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate.
What is the SMILES notation for 6-O-benzyl 2-O-methyl 4-hydroxy-8-[(2S)-5-oxooxolane-2-carbonyl]oxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate?
The canonical SMILES for 6-O-benzyl 2-O-methyl 4-hydroxy-8-[(2S)-5-oxooxolane-2-carbonyl]oxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate is COC(=O)c1cc2c3c(cc(O)c2[nH]1)N(C(=O)OCc1ccccc1)CC(OC(=O)[C@@H]1CCC(=O)O1)C3.
What is the InChIKey of 6-O-benzyl 2-O-methyl 4-hydroxy-8-[(2S)-5-oxooxolane-2-carbonyl]oxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate?
The InChIKey is SNAFXBJBYBYVFP-FXMQYSIJSA-N. The full InChI is InChI=1S/C26H24N2O9/c1-34-24(31)18-10-17-16-9-15(36-25(32)21-7-8-22(30)37-21)12-28(19(16)11-20(29)23(17)27-18)26(33)35-13-14-5-3-2-4-6-14/h2-6,10-11,15,21,27,29H,7-9,12-13H2,1H3/t15?,21-/m0/s1.
What are the key properties of 6-O-benzyl 2-O-methyl 4-hydroxy-8-[(2S)-5-oxooxolane-2-carbonyl]oxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate?
6-O-benzyl 2-O-methyl 4-hydroxy-8-[(2S)-5-oxooxolane-2-carbonyl]oxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate has a molecular weight of 508.48 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-benzyl 2-O-methyl 4-hydroxy-8-[(2S)-5-oxooxolane-2-carbonyl]oxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate is sourced from PubChem (CID 10649306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).