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

C33H35N3O8S — CID 15948670

IUPACN-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2,5-dimethoxyphenyl)acetamide
SMILESCCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3cc(OC)ccc3OC)cc1C)C2=O
InChIInChI=1S/C33H35N3O8S/c1-6-43-31-24-9-8-14-34-30(24)32(44-7-2)25-18-36(33(38)29(25)31)26-12-10-21(15-20(26)3)19-45(39,40)35-28(37)17-22-16-23(41-4)11-13-27(22)42-5/h8-16H,6-7,17-19H2,1-5H3,(H,35,37)
InChIKeySGXOEKYYLWXSOU-UHFFFAOYSA-N
MW633.72 g/mol
LogP4.71
Rot. Bonds12

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

N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2,5-dimethoxyphenyl)acetamide (PubChem CID 15948670) has the molecular formula C33H35N3O8S and a molecular weight of 633.72 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-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2,5-dimethoxyphenyl)acetamide
PubChem CID15948670
Molecular FormulaC33H35N3O8S
Molecular Weight633.72 g/mol
Exact Mass633.21
IUPAC NameN-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2,5-dimethoxyphenyl)acetamide
SMILESCCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3cc(OC)ccc3OC)cc1C)C2=O
InChIInChI=1S/C33H35N3O8S/c1-6-43-31-24-9-8-14-34-30(24)32(44-7-2)25-18-36(33(38)29(25)31)26-12-10-21(15-20(26)3)19-45(39,40)35-28(37)17-22-16-23(41-4)11-13-27(22)42-5/h8-16H,6-7,17-19H2,1-5H3,(H,35,37)
InChIKeySGXOEKYYLWXSOU-UHFFFAOYSA-N
XLogP4.71
TPSA133.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.72
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(2,5-dimethoxyphenyl)acetamide?
The IUPAC name of N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2,5-dimethoxyphenyl)acetamide (CID 15948670) is N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2,5-dimethoxyphenyl)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-(2,5-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2,5-dimethoxyphenyl)acetamide is CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3cc(OC)ccc3OC)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-(2,5-dimethoxyphenyl)acetamide?
The InChIKey is SGXOEKYYLWXSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O8S/c1-6-43-31-24-9-8-14-34-30(24)32(44-7-2)25-18-36(33(38)29(25)31)26-12-10-21(15-20(26)3)19-45(39,40)35-28(37)17-22-16-23(41-4)11-13-27(22)42-5/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-(2,5-dimethoxyphenyl)acetamide?
N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 633.72 g/mol, XLogP of 4.71, 12 rotatable bonds, 1 hydrogen bond donors, and 9 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-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 15948670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).