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

C31H30ClN3O6S — CID 15948554

IUPAC2-(2-chlorophenyl)-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)Cc3ccccc3Cl)cc1C)C2=O
InChIInChI=1S/C31H30ClN3O6S/c1-4-40-29-22-10-8-14-33-28(22)30(41-5-2)23-17-35(31(37)27(23)29)25-13-12-20(15-19(25)3)18-42(38,39)34-26(36)16-21-9-6-7-11-24(21)32/h6-15H,4-5,16-18H2,1-3H3,(H,34,36)
InChIKeyPNKPYXXXAAUMCN-UHFFFAOYSA-N
MW608.12 g/mol
LogP5.34
Rot. Bonds10

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

2-(2-chlorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]acetamide (PubChem CID 15948554) has the molecular formula C31H30ClN3O6S and a molecular weight of 608.12 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]acetamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]acetamide
PubChem CID15948554
Molecular FormulaC31H30ClN3O6S
Molecular Weight608.12 g/mol
Exact Mass607.15
IUPAC Name2-(2-chlorophenyl)-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)Cc3ccccc3Cl)cc1C)C2=O
InChIInChI=1S/C31H30ClN3O6S/c1-4-40-29-22-10-8-14-33-28(22)30(41-5-2)23-17-35(31(37)27(23)29)25-13-12-20(15-19(25)3)18-42(38,39)34-26(36)16-21-9-6-7-11-24(21)32/h6-15H,4-5,16-18H2,1-3H3,(H,34,36)
InChIKeyPNKPYXXXAAUMCN-UHFFFAOYSA-N
XLogP5.34
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.12
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-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-chlorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]acetamide (CID 15948554) is 2-(2-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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)Cc3ccccc3Cl)cc1C)C2=O.
What is the InChIKey of 2-(2-chlorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]acetamide?
The InChIKey is PNKPYXXXAAUMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O6S/c1-4-40-29-22-10-8-14-33-28(22)30(41-5-2)23-17-35(31(37)27(23)29)25-13-12-20(15-19(25)3)18-42(38,39)34-26(36)16-21-9-6-7-11-24(21)32/h6-15H,4-5,16-18H2,1-3H3,(H,34,36).
What are the key properties of 2-(2-chlorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]acetamide?
2-(2-chlorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]acetamide has a molecular weight of 608.12 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]acetamide is sourced from PubChem (CID 15948554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).