N-[4-[6-hydroxy-8-oxo-5,9-bis(2,2,2-trifluoroethoxy)-6H-pyrrolo[3,4-g]quinolin-7-yl]-3-methylphenyl]methanesulfonamide

C23H19F6N3O6S — CID 154067409

IUPACN-[4-[6-hydroxy-8-oxo-5,9-bis(2,2,2-trifluoroethoxy)-6H-pyrrolo[3,4-g]quinolin-7-yl]-3-methylphenyl]methanesulfonamide
SMILESCc1cc(NS(C)(=O)=O)ccc1N1C(=O)c2c(c(OCC(F)(F)F)c3cccnc3c2OCC(F)(F)F)C1O
InChIInChI=1S/C23H19F6N3O6S/c1-11-8-12(31-39(2,35)36)5-6-14(11)32-20(33)15-16(21(32)34)19(38-10-23(27,28)29)17-13(4-3-7-30-17)18(15)37-9-22(24,25)26/h3-8,20,31,33H,9-10H2,1-2H3
InChIKeyXRMDWTDAJINWRK-UHFFFAOYSA-N
MW579.48 g/mol
LogP4.45
Rot. Bonds7

About N-[4-[6-hydroxy-8-oxo-5,9-bis(2,2,2-trifluoroethoxy)-6H-pyrrolo[3,4-g]quinolin-7-yl]-3-methylphenyl]methanesulfonamide

N-[4-[6-hydroxy-8-oxo-5,9-bis(2,2,2-trifluoroethoxy)-6H-pyrrolo[3,4-g]quinolin-7-yl]-3-methylphenyl]methanesulfonamide (PubChem CID 154067409) has the molecular formula C23H19F6N3O6S and a molecular weight of 579.48 g/mol. Its IUPAC name is N-[4-[6-hydroxy-8-oxo-5,9-bis(2,2,2-trifluoroethoxy)-6H-pyrrolo[3,4-g]quinolin-7-yl]-3-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[6-hydroxy-8-oxo-5,9-bis(2,2,2-trifluoroethoxy)-6H-pyrrolo[3,4-g]quinolin-7-yl]-3-methylphenyl]methanesulfonamide
PubChem CID154067409
Molecular FormulaC23H19F6N3O6S
Molecular Weight579.48 g/mol
Exact Mass579.09
IUPAC NameN-[4-[6-hydroxy-8-oxo-5,9-bis(2,2,2-trifluoroethoxy)-6H-pyrrolo[3,4-g]quinolin-7-yl]-3-methylphenyl]methanesulfonamide
SMILESCc1cc(NS(C)(=O)=O)ccc1N1C(=O)c2c(c(OCC(F)(F)F)c3cccnc3c2OCC(F)(F)F)C1O
InChIInChI=1S/C23H19F6N3O6S/c1-11-8-12(31-39(2,35)36)5-6-14(11)32-20(33)15-16(21(32)34)19(38-10-23(27,28)29)17-13(4-3-7-30-17)18(15)37-9-22(24,25)26/h3-8,20,31,33H,9-10H2,1-2H3
InChIKeyXRMDWTDAJINWRK-UHFFFAOYSA-N
XLogP4.45
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.48
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-hydroxy-8-oxo-5,9-bis(2,2,2-trifluoroethoxy)-6H-pyrrolo[3,4-g]quinolin-7-yl]-3-methylphenyl]methanesulfonamide?
The IUPAC name of N-[4-[6-hydroxy-8-oxo-5,9-bis(2,2,2-trifluoroethoxy)-6H-pyrrolo[3,4-g]quinolin-7-yl]-3-methylphenyl]methanesulfonamide (CID 154067409) is N-[4-[6-hydroxy-8-oxo-5,9-bis(2,2,2-trifluoroethoxy)-6H-pyrrolo[3,4-g]quinolin-7-yl]-3-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[6-hydroxy-8-oxo-5,9-bis(2,2,2-trifluoroethoxy)-6H-pyrrolo[3,4-g]quinolin-7-yl]-3-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[4-[6-hydroxy-8-oxo-5,9-bis(2,2,2-trifluoroethoxy)-6H-pyrrolo[3,4-g]quinolin-7-yl]-3-methylphenyl]methanesulfonamide is Cc1cc(NS(C)(=O)=O)ccc1N1C(=O)c2c(c(OCC(F)(F)F)c3cccnc3c2OCC(F)(F)F)C1O.
What is the InChIKey of N-[4-[6-hydroxy-8-oxo-5,9-bis(2,2,2-trifluoroethoxy)-6H-pyrrolo[3,4-g]quinolin-7-yl]-3-methylphenyl]methanesulfonamide?
The InChIKey is XRMDWTDAJINWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6N3O6S/c1-11-8-12(31-39(2,35)36)5-6-14(11)32-20(33)15-16(21(32)34)19(38-10-23(27,28)29)17-13(4-3-7-30-17)18(15)37-9-22(24,25)26/h3-8,20,31,33H,9-10H2,1-2H3.
What are the key properties of N-[4-[6-hydroxy-8-oxo-5,9-bis(2,2,2-trifluoroethoxy)-6H-pyrrolo[3,4-g]quinolin-7-yl]-3-methylphenyl]methanesulfonamide?
N-[4-[6-hydroxy-8-oxo-5,9-bis(2,2,2-trifluoroethoxy)-6H-pyrrolo[3,4-g]quinolin-7-yl]-3-methylphenyl]methanesulfonamide has a molecular weight of 579.48 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-hydroxy-8-oxo-5,9-bis(2,2,2-trifluoroethoxy)-6H-pyrrolo[3,4-g]quinolin-7-yl]-3-methylphenyl]methanesulfonamide is sourced from PubChem (CID 154067409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).