dimethyl (8R,9S)-8,9-dihydroxy-4-methoxycarbonyloxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate

C17H18N2O9 — CID 10596778

IUPACdimethyl (8R,9S)-8,9-dihydroxy-4-methoxycarbonyloxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate
SMILESCOC(=O)Oc1cc2c(c3cc(C(=O)OC)[nH]c13)[C@H](O)[C@H](O)CN2C(=O)OC
InChIInChI=1S/C17H18N2O9/c1-25-15(22)8-4-7-12-9(5-11(13(7)18-8)28-17(24)27-3)19(16(23)26-2)6-10(20)14(12)21/h4-5,10,14,18,20-21H,6H2,1-3H3/t10-,14-/m1/s1
InChIKeyFKTBIMISPGVERQ-QMTHXVAHSA-N
MW394.34 g/mol
LogP1.08
Rot. Bonds2

About dimethyl (8R,9S)-8,9-dihydroxy-4-methoxycarbonyloxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate

dimethyl (8R,9S)-8,9-dihydroxy-4-methoxycarbonyloxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate (PubChem CID 10596778) has the molecular formula C17H18N2O9 and a molecular weight of 394.34 g/mol. Its IUPAC name is dimethyl (8R,9S)-8,9-dihydroxy-4-methoxycarbonyloxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (8R,9S)-8,9-dihydroxy-4-methoxycarbonyloxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate
PubChem CID10596778
Molecular FormulaC17H18N2O9
Molecular Weight394.34 g/mol
Exact Mass394.10
IUPAC Namedimethyl (8R,9S)-8,9-dihydroxy-4-methoxycarbonyloxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate
SMILESCOC(=O)Oc1cc2c(c3cc(C(=O)OC)[nH]c13)[C@H](O)[C@H](O)CN2C(=O)OC
InChIInChI=1S/C17H18N2O9/c1-25-15(22)8-4-7-12-9(5-11(13(7)18-8)28-17(24)27-3)19(16(23)26-2)6-10(20)14(12)21/h4-5,10,14,18,20-21H,6H2,1-3H3/t10-,14-/m1/s1
InChIKeyFKTBIMISPGVERQ-QMTHXVAHSA-N
XLogP1.08
TPSA147.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 (8R,9S)-8,9-dihydroxy-4-methoxycarbonyloxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate?
The IUPAC name of dimethyl (8R,9S)-8,9-dihydroxy-4-methoxycarbonyloxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate (CID 10596778) is dimethyl (8R,9S)-8,9-dihydroxy-4-methoxycarbonyloxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate.
What is the SMILES notation for dimethyl (8R,9S)-8,9-dihydroxy-4-methoxycarbonyloxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate?
The canonical SMILES for dimethyl (8R,9S)-8,9-dihydroxy-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@H](O)[C@H](O)CN2C(=O)OC.
What is the InChIKey of dimethyl (8R,9S)-8,9-dihydroxy-4-methoxycarbonyloxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate?
The InChIKey is FKTBIMISPGVERQ-QMTHXVAHSA-N. The full InChI is InChI=1S/C17H18N2O9/c1-25-15(22)8-4-7-12-9(5-11(13(7)18-8)28-17(24)27-3)19(16(23)26-2)6-10(20)14(12)21/h4-5,10,14,18,20-21H,6H2,1-3H3/t10-,14-/m1/s1.
What are the key properties of dimethyl (8R,9S)-8,9-dihydroxy-4-methoxycarbonyloxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate?
dimethyl (8R,9S)-8,9-dihydroxy-4-methoxycarbonyloxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate has a molecular weight of 394.34 g/mol, XLogP of 1.08, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (8R,9S)-8,9-dihydroxy-4-methoxycarbonyloxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate is sourced from PubChem (CID 10596778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).