3-cyclopropyl-5-(2,2-dimethylpropylsulfamoyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-7-carboxylic acid

C21H26N2O4S — CID 169069474

IUPAC3-cyclopropyl-5-(2,2-dimethylpropylsulfamoyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-7-carboxylic acid
SMILESCC(C)(C)CNS(=O)(=O)c1c2c(cc3cnc(C4CC4)cc13)CC(C(=O)O)C2
InChIInChI=1S/C21H26N2O4S/c1-21(2,3)11-23-28(26,27)19-16-8-14(20(24)25)6-13(16)7-15-10-22-18(9-17(15)19)12-4-5-12/h7,9-10,12,14,23H,4-6,8,11H2,1-3H3,(H,24,25)
InChIKeyCTDIOCZGKZEKKY-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.24
Rot. Bonds5

About 3-cyclopropyl-5-(2,2-dimethylpropylsulfamoyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-7-carboxylic acid

3-cyclopropyl-5-(2,2-dimethylpropylsulfamoyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-7-carboxylic acid (PubChem CID 169069474) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-cyclopropyl-5-(2,2-dimethylpropylsulfamoyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name3-cyclopropyl-5-(2,2-dimethylpropylsulfamoyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-7-carboxylic acid
PubChem CID169069474
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name3-cyclopropyl-5-(2,2-dimethylpropylsulfamoyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-7-carboxylic acid
SMILESCC(C)(C)CNS(=O)(=O)c1c2c(cc3cnc(C4CC4)cc13)CC(C(=O)O)C2
InChIInChI=1S/C21H26N2O4S/c1-21(2,3)11-23-28(26,27)19-16-8-14(20(24)25)6-13(16)7-15-10-22-18(9-17(15)19)12-4-5-12/h7,9-10,12,14,23H,4-6,8,11H2,1-3H3,(H,24,25)
InChIKeyCTDIOCZGKZEKKY-UHFFFAOYSA-N
XLogP3.24
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-(2,2-dimethylpropylsulfamoyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-7-carboxylic acid?
The IUPAC name of 3-cyclopropyl-5-(2,2-dimethylpropylsulfamoyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-7-carboxylic acid (CID 169069474) is 3-cyclopropyl-5-(2,2-dimethylpropylsulfamoyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-7-carboxylic acid.
What is the SMILES notation for 3-cyclopropyl-5-(2,2-dimethylpropylsulfamoyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-7-carboxylic acid?
The canonical SMILES for 3-cyclopropyl-5-(2,2-dimethylpropylsulfamoyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-7-carboxylic acid is CC(C)(C)CNS(=O)(=O)c1c2c(cc3cnc(C4CC4)cc13)CC(C(=O)O)C2.
What is the InChIKey of 3-cyclopropyl-5-(2,2-dimethylpropylsulfamoyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-7-carboxylic acid?
The InChIKey is CTDIOCZGKZEKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-21(2,3)11-23-28(26,27)19-16-8-14(20(24)25)6-13(16)7-15-10-22-18(9-17(15)19)12-4-5-12/h7,9-10,12,14,23H,4-6,8,11H2,1-3H3,(H,24,25).
What are the key properties of 3-cyclopropyl-5-(2,2-dimethylpropylsulfamoyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-7-carboxylic acid?
3-cyclopropyl-5-(2,2-dimethylpropylsulfamoyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-7-carboxylic acid has a molecular weight of 402.52 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-(2,2-dimethylpropylsulfamoyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-7-carboxylic acid is sourced from PubChem (CID 169069474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).