2-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-oxoacetamide

C33H29F6N3O9S — CID 87285135

IUPAC2-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-oxoacetamide
SMILESCOc1cccc(OC)c1C(=O)C(=O)NS(=O)(=O)Cc1ccc(C2NC(OCC(F)(F)F)C3=C2C(=O)C(OCC(F)(F)F)c2cccnc23)c(C)c1
InChIInChI=1S/C33H29F6N3O9S/c1-16-12-17(13-52(46,47)42-30(45)28(44)22-20(48-2)7-4-8-21(22)49-3)9-10-18(16)26-23-24(31(41-26)51-15-33(37,38)39)25-19(6-5-11-40-25)29(27(23)43)50-14-32(34,35)36/h4-12,26,29,31,41H,13-15H2,1-3H3,(H,42,45)
InChIKeyFZAFOJABPXSHNV-UHFFFAOYSA-N
MW757.66 g/mol
LogP4.44
Rot. Bonds12

About 2-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-oxoacetamide

2-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-oxoacetamide (PubChem CID 87285135) has the molecular formula C33H29F6N3O9S and a molecular weight of 757.66 g/mol. Its IUPAC name is 2-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-oxoacetamide
PubChem CID87285135
Molecular FormulaC33H29F6N3O9S
Molecular Weight757.66 g/mol
Exact Mass757.15
IUPAC Name2-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-oxoacetamide
SMILESCOc1cccc(OC)c1C(=O)C(=O)NS(=O)(=O)Cc1ccc(C2NC(OCC(F)(F)F)C3=C2C(=O)C(OCC(F)(F)F)c2cccnc23)c(C)c1
InChIInChI=1S/C33H29F6N3O9S/c1-16-12-17(13-52(46,47)42-30(45)28(44)22-20(48-2)7-4-8-21(22)49-3)9-10-18(16)26-23-24(31(41-26)51-15-33(37,38)39)25-19(6-5-11-40-25)29(27(23)43)50-14-32(34,35)36/h4-12,26,29,31,41H,13-15H2,1-3H3,(H,42,45)
InChIKeyFZAFOJABPXSHNV-UHFFFAOYSA-N
XLogP4.44
TPSA159.22 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.66
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-oxoacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-oxoacetamide?
The IUPAC name of 2-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-oxoacetamide (CID 87285135) is 2-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-oxoacetamide.
What is the SMILES notation for 2-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-oxoacetamide?
The canonical SMILES for 2-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-oxoacetamide is COc1cccc(OC)c1C(=O)C(=O)NS(=O)(=O)Cc1ccc(C2NC(OCC(F)(F)F)C3=C2C(=O)C(OCC(F)(F)F)c2cccnc23)c(C)c1.
What is the InChIKey of 2-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-oxoacetamide?
The InChIKey is FZAFOJABPXSHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F6N3O9S/c1-16-12-17(13-52(46,47)42-30(45)28(44)22-20(48-2)7-4-8-21(22)49-3)9-10-18(16)26-23-24(31(41-26)51-15-33(37,38)39)25-19(6-5-11-40-25)29(27(23)43)50-14-32(34,35)36/h4-12,26,29,31,41H,13-15H2,1-3H3,(H,42,45).
What are the key properties of 2-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-oxoacetamide?
2-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-oxoacetamide has a molecular weight of 757.66 g/mol, XLogP of 4.44, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-2-oxoacetamide is sourced from PubChem (CID 87285135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).