N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide

C32H32F3N3O6S — CID 67142339

IUPACN-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide
SMILESCCOC1NC(c2ccc(CS(=O)(=O)NC(=O)Cc3ccccc3C(F)(F)F)cc2C)C2=C1c1ncccc1C(OCC)C2=O
InChIInChI=1S/C32H32F3N3O6S/c1-4-43-30-22-10-8-14-36-27(22)26-25(29(30)40)28(37-31(26)44-5-2)21-13-12-19(15-18(21)3)17-45(41,42)38-24(39)16-20-9-6-7-11-23(20)32(33,34)35/h6-15,28,30-31,37H,4-5,16-17H2,1-3H3,(H,38,39)
InChIKeyFKXGWUSXCWULSP-UHFFFAOYSA-N
MW643.68 g/mol
LogP4.72
Rot. Bonds10

About N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide

N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 67142339) has the molecular formula C32H32F3N3O6S and a molecular weight of 643.68 g/mol. Its IUPAC name is N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID67142339
Molecular FormulaC32H32F3N3O6S
Molecular Weight643.68 g/mol
Exact Mass643.20
IUPAC NameN-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide
SMILESCCOC1NC(c2ccc(CS(=O)(=O)NC(=O)Cc3ccccc3C(F)(F)F)cc2C)C2=C1c1ncccc1C(OCC)C2=O
InChIInChI=1S/C32H32F3N3O6S/c1-4-43-30-22-10-8-14-36-27(22)26-25(29(30)40)28(37-31(26)44-5-2)21-13-12-19(15-18(21)3)17-45(41,42)38-24(39)16-20-9-6-7-11-23(20)32(33,34)35/h6-15,28,30-31,37H,4-5,16-17H2,1-3H3,(H,38,39)
InChIKeyFKXGWUSXCWULSP-UHFFFAOYSA-N
XLogP4.72
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.68
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide (CID 67142339) is N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide is CCOC1NC(c2ccc(CS(=O)(=O)NC(=O)Cc3ccccc3C(F)(F)F)cc2C)C2=C1c1ncccc1C(OCC)C2=O.
What is the InChIKey of N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is FKXGWUSXCWULSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N3O6S/c1-4-43-30-22-10-8-14-36-27(22)26-25(29(30)40)28(37-31(26)44-5-2)21-13-12-19(15-18(21)3)17-45(41,42)38-24(39)16-20-9-6-7-11-23(20)32(33,34)35/h6-15,28,30-31,37H,4-5,16-17H2,1-3H3,(H,38,39).
What are the key properties of N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide?
N-[[4-(5,9-diethoxy-6-oxo-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 643.68 g/mol, XLogP of 4.72, 10 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-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 67142339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).