2-(2,3-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]acetamide

C33H31F6N3O8S — CID 87285075

IUPAC2-(2,3-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]acetamide
SMILESCOc1cccc(CC(=O)NS(=O)(=O)Cc2ccc(C3NC(OCC(F)(F)F)C4=C3C(=O)C(OCC(F)(F)F)c3cccnc34)c(C)c2)c1OC
InChIInChI=1S/C33H31F6N3O8S/c1-17-12-18(14-51(45,46)42-23(43)13-19-6-4-8-22(47-2)29(19)48-3)9-10-20(17)27-24-25(31(41-27)50-16-33(37,38)39)26-21(7-5-11-40-26)30(28(24)44)49-15-32(34,35)36/h4-12,27,30-31,41H,13-16H2,1-3H3,(H,42,43)
InChIKeyZWOWBJYDVBOIDV-UHFFFAOYSA-N
MW743.68 g/mol
LogP4.80
Rot. Bonds12

About 2-(2,3-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]acetamide

2-(2,3-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]acetamide (PubChem CID 87285075) has the molecular formula C33H31F6N3O8S and a molecular weight of 743.68 g/mol. Its IUPAC name is 2-(2,3-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]acetamide.

Molecular Properties

Compound Name2-(2,3-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]acetamide
PubChem CID87285075
Molecular FormulaC33H31F6N3O8S
Molecular Weight743.68 g/mol
Exact Mass743.17
IUPAC Name2-(2,3-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]acetamide
SMILESCOc1cccc(CC(=O)NS(=O)(=O)Cc2ccc(C3NC(OCC(F)(F)F)C4=C3C(=O)C(OCC(F)(F)F)c3cccnc34)c(C)c2)c1OC
InChIInChI=1S/C33H31F6N3O8S/c1-17-12-18(14-51(45,46)42-23(43)13-19-6-4-8-22(47-2)29(19)48-3)9-10-20(17)27-24-25(31(41-27)50-16-33(37,38)39)26-21(7-5-11-40-26)30(28(24)44)49-15-32(34,35)36/h4-12,27,30-31,41H,13-16H2,1-3H3,(H,42,43)
InChIKeyZWOWBJYDVBOIDV-UHFFFAOYSA-N
XLogP4.80
TPSA142.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.68
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-(2,3-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]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-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]acetamide?
The IUPAC name of 2-(2,3-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]acetamide (CID 87285075) is 2-(2,3-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]acetamide.
What is the SMILES notation for 2-(2,3-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]acetamide?
The canonical SMILES for 2-(2,3-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]acetamide is COc1cccc(CC(=O)NS(=O)(=O)Cc2ccc(C3NC(OCC(F)(F)F)C4=C3C(=O)C(OCC(F)(F)F)c3cccnc34)c(C)c2)c1OC.
What is the InChIKey of 2-(2,3-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]acetamide?
The InChIKey is ZWOWBJYDVBOIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F6N3O8S/c1-17-12-18(14-51(45,46)42-23(43)13-19-6-4-8-22(47-2)29(19)48-3)9-10-20(17)27-24-25(31(41-27)50-16-33(37,38)39)26-21(7-5-11-40-26)30(28(24)44)49-15-32(34,35)36/h4-12,27,30-31,41H,13-16H2,1-3H3,(H,42,43).
What are the key properties of 2-(2,3-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]acetamide?
2-(2,3-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]acetamide has a molecular weight of 743.68 g/mol, XLogP of 4.80, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-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]acetamide is sourced from PubChem (CID 87285075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).