2-(2-methoxyphenyl)-N-methyl-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]acetamide

C33H29F6N3O7S — CID 15947747

About 2-(2-methoxyphenyl)-N-methyl-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]acetamide

2-(2-methoxyphenyl)-N-methyl-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]acetamide (PubChem CID 15947747) has the molecular formula C33H29F6N3O7S and a molecular weight of 725.66 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-N-methyl-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-methoxyphenyl)-N-methyl-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]acetamide
• PubChem CID: 15947747
• Molecular Formula: C33H29F6N3O7S
• Molecular Weight: 725.66 g/mol
• Exact Mass: 725.16
• IUPAC Name: 2-(2-methoxyphenyl)-N-methyl-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]acetamide
• SMILES: COc1ccccc1CC(=O)N(C)S(=O)(=O)Cc1ccc(N2Cc3c(c(OCC(F)(F)F)c4cccnc4c3OCC(F)(F)F)C2=O)c(C)c1
• InChI: InChI=1S/C33H29F6N3O7S/c1-19-13-20(16-50(45,46)41(2)26(43)14-21-7-4-5-9-25(21)47-3)10-11-24(19)42-15-23-27(31(42)44)29(48-17-32(34,35)36)22-8-6-12-40-28(22)30(23)49-18-33(37,38)39/h4-13H,14-18H2,1-3H3
• InChIKey: MUYLLCLLMKUJTP-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 115.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.66
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-N-methyl-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]acetamide?

The IUPAC name of 2-(2-methoxyphenyl)-N-methyl-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]acetamide (CID 15947747) is 2-(2-methoxyphenyl)-N-methyl-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]acetamide.

What is the SMILES notation for 2-(2-methoxyphenyl)-N-methyl-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]acetamide?

The canonical SMILES for 2-(2-methoxyphenyl)-N-methyl-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]acetamide is COc1ccccc1CC(=O)N(C)S(=O)(=O)Cc1ccc(N2Cc3c(c(OCC(F)(F)F)c4cccnc4c3OCC(F)(F)F)C2=O)c(C)c1.

What is the InChIKey of 2-(2-methoxyphenyl)-N-methyl-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]acetamide?

The InChIKey is MUYLLCLLMKUJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F6N3O7S/c1-19-13-20(16-50(45,46)41(2)26(43)14-21-7-4-5-9-25(21)47-3)10-11-24(19)42-15-23-27(31(42)44)29(48-17-32(34,35)36)22-8-6-12-40-28(22)30(23)49-18-33(37,38)39/h4-13H,14-18H2,1-3H3.

What are the key properties of 2-(2-methoxyphenyl)-N-methyl-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]acetamide?

2-(2-methoxyphenyl)-N-methyl-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]acetamide has a molecular weight of 725.66 g/mol, XLogP of 6.13, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyphenyl)-N-methyl-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]acetamide is sourced from PubChem (CID 15947747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).