[(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate;2-methoxyacetaldehyde

C18H20ClF3N2O6S — CID 176714114

IUPAC[(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate;2-methoxyacetaldehyde
SMILESCOCC=O.COc1cc2c3c(c(OS(=O)(=O)C(F)(F)F)nc2cc1Cl)CN(C)[C@H]3C
InChIInChI=1S/C15H14ClF3N2O4S.C3H6O2/c1-7-13-8-4-12(24-3)10(16)5-11(8)20-14(9(13)6-21(7)2)25-26(22,23)15(17,18)19;1-5-3-2-4/h4-5,7H,6H2,1-3H3;2H,3H2,1H3/t7-;/m0./s1
InChIKeyUOICCEOXNQYOFX-FJXQXJEOSA-N
MW484.88 g/mol
LogP3.46
Rot. Bonds5

About [(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate;2-methoxyacetaldehyde

[(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate;2-methoxyacetaldehyde (PubChem CID 176714114) has the molecular formula C18H20ClF3N2O6S and a molecular weight of 484.88 g/mol. Its IUPAC name is [(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate;2-methoxyacetaldehyde.

Molecular Properties

Compound Name[(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate;2-methoxyacetaldehyde
PubChem CID176714114
Molecular FormulaC18H20ClF3N2O6S
Molecular Weight484.88 g/mol
Exact Mass484.07
IUPAC Name[(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate;2-methoxyacetaldehyde
SMILESCOCC=O.COc1cc2c3c(c(OS(=O)(=O)C(F)(F)F)nc2cc1Cl)CN(C)[C@H]3C
InChIInChI=1S/C15H14ClF3N2O4S.C3H6O2/c1-7-13-8-4-12(24-3)10(16)5-11(8)20-14(9(13)6-21(7)2)25-26(22,23)15(17,18)19;1-5-3-2-4/h4-5,7H,6H2,1-3H3;2H,3H2,1H3/t7-;/m0./s1
InChIKeyUOICCEOXNQYOFX-FJXQXJEOSA-N
XLogP3.46
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.88
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate;2-methoxyacetaldehyde?
The IUPAC name of [(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate;2-methoxyacetaldehyde (CID 176714114) is [(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate;2-methoxyacetaldehyde.
What is the SMILES notation for [(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate;2-methoxyacetaldehyde?
The canonical SMILES for [(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate;2-methoxyacetaldehyde is COCC=O.COc1cc2c3c(c(OS(=O)(=O)C(F)(F)F)nc2cc1Cl)CN(C)[C@H]3C.
What is the InChIKey of [(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate;2-methoxyacetaldehyde?
The InChIKey is UOICCEOXNQYOFX-FJXQXJEOSA-N. The full InChI is InChI=1S/C15H14ClF3N2O4S.C3H6O2/c1-7-13-8-4-12(24-3)10(16)5-11(8)20-14(9(13)6-21(7)2)25-26(22,23)15(17,18)19;1-5-3-2-4/h4-5,7H,6H2,1-3H3;2H,3H2,1H3/t7-;/m0./s1.
What are the key properties of [(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate;2-methoxyacetaldehyde?
[(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate;2-methoxyacetaldehyde has a molecular weight of 484.88 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-7-chloro-8-methoxy-1,2-dimethyl-1,3-dihydropyrrolo[3,4-c]quinolin-4-yl] trifluoromethanesulfonate;2-methoxyacetaldehyde is sourced from PubChem (CID 176714114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).