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

C31H29Cl2N3O6S — CID 15947337

IUPAC2-(2,6-dichlorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]acetamide
SMILESCCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3c(Cl)cccc3Cl)cc1C)C2=O
InChIInChI=1S/C31H29Cl2N3O6S/c1-4-41-29-20-8-7-13-34-28(20)30(42-5-2)22-16-36(31(38)27(22)29)25-12-11-19(14-18(25)3)17-43(39,40)35-26(37)15-21-23(32)9-6-10-24(21)33/h6-14H,4-5,15-17H2,1-3H3,(H,35,37)
InChIKeyBUEUZIUBSSDAOW-UHFFFAOYSA-N
MW642.56 g/mol
LogP6.00
Rot. Bonds10

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

2-(2,6-dichlorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]acetamide (PubChem CID 15947337) has the molecular formula C31H29Cl2N3O6S and a molecular weight of 642.56 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]acetamide.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]acetamide
PubChem CID15947337
Molecular FormulaC31H29Cl2N3O6S
Molecular Weight642.56 g/mol
Exact Mass641.12
IUPAC Name2-(2,6-dichlorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]acetamide
SMILESCCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3c(Cl)cccc3Cl)cc1C)C2=O
InChIInChI=1S/C31H29Cl2N3O6S/c1-4-41-29-20-8-7-13-34-28(20)30(42-5-2)22-16-36(31(38)27(22)29)25-12-11-19(14-18(25)3)17-43(39,40)35-26(37)15-21-23(32)9-6-10-24(21)33/h6-14H,4-5,15-17H2,1-3H3,(H,35,37)
InChIKeyBUEUZIUBSSDAOW-UHFFFAOYSA-N
XLogP6.00
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.56
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]acetamide?
The IUPAC name of 2-(2,6-dichlorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]acetamide (CID 15947337) is 2-(2,6-dichlorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]acetamide.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]acetamide?
The canonical SMILES for 2-(2,6-dichlorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]acetamide is CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3c(Cl)cccc3Cl)cc1C)C2=O.
What is the InChIKey of 2-(2,6-dichlorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]acetamide?
The InChIKey is BUEUZIUBSSDAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2N3O6S/c1-4-41-29-20-8-7-13-34-28(20)30(42-5-2)22-16-36(31(38)27(22)29)25-12-11-19(14-18(25)3)17-43(39,40)35-26(37)15-21-23(32)9-6-10-24(21)33/h6-14H,4-5,15-17H2,1-3H3,(H,35,37).
What are the key properties of 2-(2,6-dichlorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]acetamide?
2-(2,6-dichlorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]acetamide has a molecular weight of 642.56 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]acetamide is sourced from PubChem (CID 15947337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).