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

C20H25ClN2O4S — CID 156536727

IUPAC3-cyclopropyl-5-(2-methylpropylsulfamoyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-7-carboxylic acid;hydrochloride
SMILESCC(C)CNS(=O)(=O)c1c2c(cc3cnc(C4CC4)cc13)CC(C(=O)O)C2.Cl
InChIInChI=1S/C20H24N2O4S.ClH/c1-11(2)9-22-27(25,26)19-16-7-14(20(23)24)5-13(16)6-15-10-21-18(8-17(15)19)12-3-4-12;/h6,8,10-12,14,22H,3-5,7,9H2,1-2H3,(H,23,24);1H
InChIKeyUTDWMJJOZYXPMY-UHFFFAOYSA-N
MW424.95 g/mol
LogP3.27
Rot. Bonds6

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

3-cyclopropyl-5-(2-methylpropylsulfamoyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-7-carboxylic acid;hydrochloride (PubChem CID 156536727) has the molecular formula C20H25ClN2O4S and a molecular weight of 424.95 g/mol. Its IUPAC name is 3-cyclopropyl-5-(2-methylpropylsulfamoyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-7-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-cyclopropyl-5-(2-methylpropylsulfamoyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-7-carboxylic acid;hydrochloride
PubChem CID156536727
Molecular FormulaC20H25ClN2O4S
Molecular Weight424.95 g/mol
Exact Mass424.12
IUPAC Name3-cyclopropyl-5-(2-methylpropylsulfamoyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-7-carboxylic acid;hydrochloride
SMILESCC(C)CNS(=O)(=O)c1c2c(cc3cnc(C4CC4)cc13)CC(C(=O)O)C2.Cl
InChIInChI=1S/C20H24N2O4S.ClH/c1-11(2)9-22-27(25,26)19-16-7-14(20(23)24)5-13(16)6-15-10-21-18(8-17(15)19)12-3-4-12;/h6,8,10-12,14,22H,3-5,7,9H2,1-2H3,(H,23,24);1H
InChIKeyUTDWMJJOZYXPMY-UHFFFAOYSA-N
XLogP3.27
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 53.27
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-methylpropylsulfamoyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-7-carboxylic acid;hydrochloride?
The IUPAC name of 3-cyclopropyl-5-(2-methylpropylsulfamoyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-7-carboxylic acid;hydrochloride (CID 156536727) is 3-cyclopropyl-5-(2-methylpropylsulfamoyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-7-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-cyclopropyl-5-(2-methylpropylsulfamoyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-7-carboxylic acid;hydrochloride?
The canonical SMILES for 3-cyclopropyl-5-(2-methylpropylsulfamoyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-7-carboxylic acid;hydrochloride is CC(C)CNS(=O)(=O)c1c2c(cc3cnc(C4CC4)cc13)CC(C(=O)O)C2.Cl.
What is the InChIKey of 3-cyclopropyl-5-(2-methylpropylsulfamoyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-7-carboxylic acid;hydrochloride?
The InChIKey is UTDWMJJOZYXPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S.ClH/c1-11(2)9-22-27(25,26)19-16-7-14(20(23)24)5-13(16)6-15-10-21-18(8-17(15)19)12-3-4-12;/h6,8,10-12,14,22H,3-5,7,9H2,1-2H3,(H,23,24);1H.
What are the key properties of 3-cyclopropyl-5-(2-methylpropylsulfamoyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-7-carboxylic acid;hydrochloride?
3-cyclopropyl-5-(2-methylpropylsulfamoyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-7-carboxylic acid;hydrochloride has a molecular weight of 424.95 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-(2-methylpropylsulfamoyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-7-carboxylic acid;hydrochloride is sourced from PubChem (CID 156536727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).