N-[[4-(5,9-diethoxy-6-oxo-1H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethoxy)phenyl]acetamide

C32H30F3N3O7S — CID 91299630

About N-[[4-(5,9-diethoxy-6-oxo-1H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethoxy)phenyl]acetamide

N-[[4-(5,9-diethoxy-6-oxo-1H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethoxy)phenyl]acetamide (PubChem CID 91299630) has the molecular formula C32H30F3N3O7S and a molecular weight of 657.67 g/mol. Its IUPAC name is N-[[4-(5,9-diethoxy-6-oxo-1H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[[4-(5,9-diethoxy-6-oxo-1H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 91299630
• Molecular Formula: C32H30F3N3O7S
• Molecular Weight: 657.67 g/mol
• Exact Mass: 657.18
• IUPAC Name: N-[[4-(5,9-diethoxy-6-oxo-1H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethoxy)phenyl]acetamide
• SMILES: CCOc1c2cn(-c3ccc(CS(=O)(=O)NC(=O)Cc4ccccc4OC(F)(F)F)cc3C)c(=O)c2c(OCC)c2ccc[nH]c12
• InChI: InChI=1S/C32H30F3N3O7S/c1-4-43-29-22-10-8-14-36-28(22)30(44-5-2)23-17-38(31(40)27(23)29)24-13-12-20(15-19(24)3)18-46(41,42)37-26(39)16-21-9-6-7-11-25(21)45-32(33,34)35/h6-15,17,36H,4-5,16,18H2,1-3H3,(H,37,39)
• InChIKey: UYEQIACUJJZWJZ-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.67
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5,9-diethoxy-6-oxo-1H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethoxy)phenyl]acetamide?

The IUPAC name of N-[[4-(5,9-diethoxy-6-oxo-1H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethoxy)phenyl]acetamide (CID 91299630) is N-[[4-(5,9-diethoxy-6-oxo-1H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethoxy)phenyl]acetamide.

What is the SMILES notation for N-[[4-(5,9-diethoxy-6-oxo-1H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethoxy)phenyl]acetamide?

The canonical SMILES for N-[[4-(5,9-diethoxy-6-oxo-1H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethoxy)phenyl]acetamide is CCOc1c2cn(-c3ccc(CS(=O)(=O)NC(=O)Cc4ccccc4OC(F)(F)F)cc3C)c(=O)c2c(OCC)c2ccc[nH]c12.

What is the InChIKey of N-[[4-(5,9-diethoxy-6-oxo-1H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethoxy)phenyl]acetamide?

The InChIKey is UYEQIACUJJZWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N3O7S/c1-4-43-29-22-10-8-14-36-28(22)30(44-5-2)23-17-38(31(40)27(23)29)24-13-12-20(15-19(24)3)18-46(41,42)37-26(39)16-21-9-6-7-11-25(21)45-32(33,34)35/h6-15,17,36H,4-5,16,18H2,1-3H3,(H,37,39).

What are the key properties of N-[[4-(5,9-diethoxy-6-oxo-1H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethoxy)phenyl]acetamide?

N-[[4-(5,9-diethoxy-6-oxo-1H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 657.67 g/mol, XLogP of 5.67, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(5,9-diethoxy-6-oxo-1H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 91299630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).