dimethyl 9-hydroxy-4-methoxycarbonyloxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate

C17H18N2O8 — CID 10785880

IUPACdimethyl 9-hydroxy-4-methoxycarbonyloxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate
SMILESCOC(=O)Oc1cc2c(c3cc(C(=O)OC)[nH]c13)C(O)CCN2C(=O)OC
InChIInChI=1S/C17H18N2O8/c1-24-15(21)9-6-8-13-10(19(16(22)25-2)5-4-11(13)20)7-12(14(8)18-9)27-17(23)26-3/h6-7,11,18,20H,4-5H2,1-3H3
InChIKeyXFXCBASLTFNDFI-UHFFFAOYSA-N
MW378.34 g/mol
LogP2.11
Rot. Bonds2

About dimethyl 9-hydroxy-4-methoxycarbonyloxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate

dimethyl 9-hydroxy-4-methoxycarbonyloxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate (PubChem CID 10785880) has the molecular formula C17H18N2O8 and a molecular weight of 378.34 g/mol. Its IUPAC name is dimethyl 9-hydroxy-4-methoxycarbonyloxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 9-hydroxy-4-methoxycarbonyloxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate
PubChem CID10785880
Molecular FormulaC17H18N2O8
Molecular Weight378.34 g/mol
Exact Mass378.11
IUPAC Namedimethyl 9-hydroxy-4-methoxycarbonyloxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate
SMILESCOC(=O)Oc1cc2c(c3cc(C(=O)OC)[nH]c13)C(O)CCN2C(=O)OC
InChIInChI=1S/C17H18N2O8/c1-24-15(21)9-6-8-13-10(19(16(22)25-2)5-4-11(13)20)7-12(14(8)18-9)27-17(23)26-3/h6-7,11,18,20H,4-5H2,1-3H3
InChIKeyXFXCBASLTFNDFI-UHFFFAOYSA-N
XLogP2.11
TPSA127.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 9-hydroxy-4-methoxycarbonyloxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate?
The IUPAC name of dimethyl 9-hydroxy-4-methoxycarbonyloxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate (CID 10785880) is dimethyl 9-hydroxy-4-methoxycarbonyloxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate.
What is the SMILES notation for dimethyl 9-hydroxy-4-methoxycarbonyloxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate?
The canonical SMILES for dimethyl 9-hydroxy-4-methoxycarbonyloxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate is COC(=O)Oc1cc2c(c3cc(C(=O)OC)[nH]c13)C(O)CCN2C(=O)OC.
What is the InChIKey of dimethyl 9-hydroxy-4-methoxycarbonyloxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate?
The InChIKey is XFXCBASLTFNDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O8/c1-24-15(21)9-6-8-13-10(19(16(22)25-2)5-4-11(13)20)7-12(14(8)18-9)27-17(23)26-3/h6-7,11,18,20H,4-5H2,1-3H3.
What are the key properties of dimethyl 9-hydroxy-4-methoxycarbonyloxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate?
dimethyl 9-hydroxy-4-methoxycarbonyloxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate has a molecular weight of 378.34 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 9-hydroxy-4-methoxycarbonyloxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate is sourced from PubChem (CID 10785880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).