3-O-tert-butyl 8-O-methyl 1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate

C19H21ClN2O5 — CID 10786732

IUPAC3-O-tert-butyl 8-O-methyl 1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate
SMILESCOC(=O)c1cnc2c(O)cc3c(c2c1)C(CCl)CN3C(=O)OC(C)(C)C
InChIInChI=1S/C19H21ClN2O5/c1-19(2,3)27-18(25)22-9-11(7-20)15-12-5-10(17(24)26-4)8-21-16(12)14(23)6-13(15)22/h5-6,8,11,23H,7,9H2,1-4H3
InChIKeyIMRMQXCJGMDVKX-UHFFFAOYSA-N
MW392.84 g/mol
LogP3.80
Rot. Bonds2

About 3-O-tert-butyl 8-O-methyl 1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate

3-O-tert-butyl 8-O-methyl 1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate (PubChem CID 10786732) has the molecular formula C19H21ClN2O5 and a molecular weight of 392.84 g/mol. Its IUPAC name is 3-O-tert-butyl 8-O-methyl 1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 8-O-methyl 1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate
PubChem CID10786732
Molecular FormulaC19H21ClN2O5
Molecular Weight392.84 g/mol
Exact Mass392.11
IUPAC Name3-O-tert-butyl 8-O-methyl 1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate
SMILESCOC(=O)c1cnc2c(O)cc3c(c2c1)C(CCl)CN3C(=O)OC(C)(C)C
InChIInChI=1S/C19H21ClN2O5/c1-19(2,3)27-18(25)22-9-11(7-20)15-12-5-10(17(24)26-4)8-21-16(12)14(23)6-13(15)22/h5-6,8,11,23H,7,9H2,1-4H3
InChIKeyIMRMQXCJGMDVKX-UHFFFAOYSA-N
XLogP3.80
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 8-O-methyl 1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 8-O-methyl 1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate (CID 10786732) is 3-O-tert-butyl 8-O-methyl 1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 8-O-methyl 1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 8-O-methyl 1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate is COC(=O)c1cnc2c(O)cc3c(c2c1)C(CCl)CN3C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 8-O-methyl 1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate?
The InChIKey is IMRMQXCJGMDVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5/c1-19(2,3)27-18(25)22-9-11(7-20)15-12-5-10(17(24)26-4)8-21-16(12)14(23)6-13(15)22/h5-6,8,11,23H,7,9H2,1-4H3.
What are the key properties of 3-O-tert-butyl 8-O-methyl 1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate?
3-O-tert-butyl 8-O-methyl 1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate has a molecular weight of 392.84 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 8-O-methyl 1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinoline-3,8-dicarboxylate is sourced from PubChem (CID 10786732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).