3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;methyl 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate

C85H70F6N6O16S — CID 158152013

IUPAC3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;methyl 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate
SMILESCOC(=O)c1c2c(c(OCc3ccc(OC)cc3)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(C)C2.COc1ccc(COc2c3c(c(C(=O)O)c4cc(Cc5ccc(F)cc5)cnc24)CN(C)C3=O)cc1.COc1ccc(COc2c3c(c(OS(=O)(=O)C(F)(F)F)c4cc(Cc5ccc(F)cc5)cnc24)CN(C)C3=O)cc1
InChIInChI=1S/C29H25FN2O5.C28H22F4N2O6S.C28H23FN2O5/c1-32-15-23-24(29(34)36-3)22-13-19(12-17-4-8-20(30)9-5-17)14-31-26(22)27(25(23)28(32)33)37-16-18-6-10-21(35-2)11-7-18;1-34-14-22-23(27(34)35)26(39-15-17-5-9-20(38-2)10-6-17)24-21(25(22)40-41(36,37)28(30,31)32)12-18(13-33-24)11-16-3-7-19(29)8-4-16;1-31-14-22-23(28(33)34)21-12-18(11-16-3-7-19(29)8-4-16)13-30-25(21)26(24(22)27(31)32)36-15-17-5-9-20(35-2)10-6-17/h4-11,13-14H,12,15-16H2,1-3H3;3-10,12-13H,11,14-15H2,1-2H3;3-10,12-13H,11,14-15H2,1-2H3,(H,33,34)
InChIKeyFVFMHKYKQZEWMI-UHFFFAOYSA-N
MW1577.58 g/mol
LogP15.13
Rot. Bonds22

About 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;methyl 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate

3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;methyl 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate (PubChem CID 158152013) has the molecular formula C85H70F6N6O16S and a molecular weight of 1577.58 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;methyl 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;methyl 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate
PubChem CID158152013
Molecular FormulaC85H70F6N6O16S
Molecular Weight1577.58 g/mol
Exact Mass1576.45
IUPAC Name3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;methyl 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate
SMILESCOC(=O)c1c2c(c(OCc3ccc(OC)cc3)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(C)C2.COc1ccc(COc2c3c(c(C(=O)O)c4cc(Cc5ccc(F)cc5)cnc24)CN(C)C3=O)cc1.COc1ccc(COc2c3c(c(OS(=O)(=O)C(F)(F)F)c4cc(Cc5ccc(F)cc5)cnc24)CN(C)C3=O)cc1
InChIInChI=1S/C29H25FN2O5.C28H22F4N2O6S.C28H23FN2O5/c1-32-15-23-24(29(34)36-3)22-13-19(12-17-4-8-20(30)9-5-17)14-31-26(22)27(25(23)28(32)33)37-16-18-6-10-21(35-2)11-7-18;1-34-14-22-23(27(34)35)26(39-15-17-5-9-20(38-2)10-6-17)24-21(25(22)40-41(36,37)28(30,31)32)12-18(13-33-24)11-16-3-7-19(29)8-4-16;1-31-14-22-23(28(33)34)21-12-18(11-16-3-7-19(29)8-4-16)13-30-25(21)26(24(22)27(31)32)36-15-17-5-9-20(35-2)10-6-17/h4-11,13-14H,12,15-16H2,1-3H3;3-10,12-13H,11,14-15H2,1-2H3;3-10,12-13H,11,14-15H2,1-2H3,(H,33,34)
InChIKeyFVFMHKYKQZEWMI-UHFFFAOYSA-N
XLogP15.13
TPSA261.95 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001577.58
LogP ≤ 515.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;methyl 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;methyl 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;methyl 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate (CID 158152013) is 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;methyl 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;methyl 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;methyl 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate is COC(=O)c1c2c(c(OCc3ccc(OC)cc3)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(C)C2.COc1ccc(COc2c3c(c(C(=O)O)c4cc(Cc5ccc(F)cc5)cnc24)CN(C)C3=O)cc1.COc1ccc(COc2c3c(c(OS(=O)(=O)C(F)(F)F)c4cc(Cc5ccc(F)cc5)cnc24)CN(C)C3=O)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;methyl 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate?
The InChIKey is FVFMHKYKQZEWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O5.C28H22F4N2O6S.C28H23FN2O5/c1-32-15-23-24(29(34)36-3)22-13-19(12-17-4-8-20(30)9-5-17)14-31-26(22)27(25(23)28(32)33)37-16-18-6-10-21(35-2)11-7-18;1-34-14-22-23(27(34)35)26(39-15-17-5-9-20(38-2)10-6-17)24-21(25(22)40-41(36,37)28(30,31)32)12-18(13-33-24)11-16-3-7-19(29)8-4-16;1-31-14-22-23(28(33)34)21-12-18(11-16-3-7-19(29)8-4-16)13-30-25(21)26(24(22)27(31)32)36-15-17-5-9-20(35-2)10-6-17/h4-11,13-14H,12,15-16H2,1-3H3;3-10,12-13H,11,14-15H2,1-2H3;3-10,12-13H,11,14-15H2,1-2H3,(H,33,34).
What are the key properties of 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;methyl 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate?
3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;methyl 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate has a molecular weight of 1577.58 g/mol, XLogP of 15.13, 22 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;methyl 3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate is sourced from PubChem (CID 158152013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).