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

C33H35N3O6S — CID 143330057

IUPACN-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2,6-dimethylphenyl)acetamide
SMILESCCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3c(C)cccc3C)cc1C)C2=O
InChIInChI=1S/C33H35N3O6S/c1-6-41-31-24-12-9-15-34-30(24)32(42-7-2)26-18-36(33(38)29(26)31)27-14-13-23(16-22(27)5)19-43(39,40)35-28(37)17-25-20(3)10-8-11-21(25)4/h8-16H,6-7,17-19H2,1-5H3,(H,35,37)
InChIKeyNGTXTTGGMXJYGG-UHFFFAOYSA-N
MW601.73 g/mol
LogP5.31
Rot. Bonds10

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

N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2,6-dimethylphenyl)acetamide (PubChem CID 143330057) has the molecular formula C33H35N3O6S and a molecular weight of 601.73 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-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound NameN-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2,6-dimethylphenyl)acetamide
PubChem CID143330057
Molecular FormulaC33H35N3O6S
Molecular Weight601.73 g/mol
Exact Mass601.22
IUPAC NameN-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2,6-dimethylphenyl)acetamide
SMILESCCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3c(C)cccc3C)cc1C)C2=O
InChIInChI=1S/C33H35N3O6S/c1-6-41-31-24-12-9-15-34-30(24)32(42-7-2)26-18-36(33(38)29(26)31)27-14-13-23(16-22(27)5)19-43(39,40)35-28(37)17-25-20(3)10-8-11-21(25)4/h8-16H,6-7,17-19H2,1-5H3,(H,35,37)
InChIKeyNGTXTTGGMXJYGG-UHFFFAOYSA-N
XLogP5.31
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.73
LogP ≤ 55.31
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-(2,6-dimethylphenyl)acetamide?
The IUPAC name of N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2,6-dimethylphenyl)acetamide (CID 143330057) is N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2,6-dimethylphenyl)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-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2,6-dimethylphenyl)acetamide is CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3c(C)cccc3C)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-(2,6-dimethylphenyl)acetamide?
The InChIKey is NGTXTTGGMXJYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O6S/c1-6-41-31-24-12-9-15-34-30(24)32(42-7-2)26-18-36(33(38)29(26)31)27-14-13-23(16-22(27)5)19-43(39,40)35-28(37)17-25-20(3)10-8-11-21(25)4/h8-16H,6-7,17-19H2,1-5H3,(H,35,37).
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-(2,6-dimethylphenyl)acetamide?
N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2,6-dimethylphenyl)acetamide has a molecular weight of 601.73 g/mol, XLogP of 5.31, 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-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 143330057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).