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

C32H30F3N3O6S — CID 11957776

IUPACN-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3C(F)(F)F)cc1C)C2=O
InChIInChI=1S/C32H30F3N3O6S/c1-4-43-29-22-10-8-14-36-28(22)30(44-5-2)23-17-38(31(40)27(23)29)25-13-12-20(15-19(25)3)18-45(41,42)37-26(39)16-21-9-6-7-11-24(21)32(33,34)35/h6-15H,4-5,16-18H2,1-3H3,(H,37,39)
InChIKeyXXNIVAFOIMPVQS-UHFFFAOYSA-N
MW641.67 g/mol
LogP5.71
Rot. Bonds10

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

N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 11957776) has the molecular formula C32H30F3N3O6S and a molecular weight of 641.67 g/mol. Its IUPAC name is N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID11957776
Molecular FormulaC32H30F3N3O6S
Molecular Weight641.67 g/mol
Exact Mass641.18
IUPAC NameN-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3C(F)(F)F)cc1C)C2=O
InChIInChI=1S/C32H30F3N3O6S/c1-4-43-29-22-10-8-14-36-28(22)30(44-5-2)23-17-38(31(40)27(23)29)25-13-12-20(15-19(25)3)18-45(41,42)37-26(39)16-21-9-6-7-11-24(21)32(33,34)35/h6-15H,4-5,16-18H2,1-3H3,(H,37,39)
InChIKeyXXNIVAFOIMPVQS-UHFFFAOYSA-N
XLogP5.71
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.67
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide (CID 11957776) is N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide is CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3C(F)(F)F)cc1C)C2=O.
What is the InChIKey of N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XXNIVAFOIMPVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N3O6S/c1-4-43-29-22-10-8-14-36-28(22)30(44-5-2)23-17-38(31(40)27(23)29)25-13-12-20(15-19(25)3)18-45(41,42)37-26(39)16-21-9-6-7-11-24(21)32(33,34)35/h6-15H,4-5,16-18H2,1-3H3,(H,37,39).
What are the key properties of N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide?
N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 641.67 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 11957776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).