5-[5-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylic acid

C18H19N3O5S — CID 120913784

IUPAC5-[5-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylic acid
SMILESCN(C)S(=O)(=O)c1cccc2c1CCN(C(=O)c1ccc(C(=O)O)nc1)C2
InChIInChI=1S/C18H19N3O5S/c1-20(2)27(25,26)16-5-3-4-13-11-21(9-8-14(13)16)17(22)12-6-7-15(18(23)24)19-10-12/h3-7,10H,8-9,11H2,1-2H3,(H,23,24)
InChIKeyBVVPPSUGXQBNPE-UHFFFAOYSA-N
MW389.43 g/mol
LogP1.23
Rot. Bonds4

About 5-[5-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylic acid

5-[5-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylic acid (PubChem CID 120913784) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is 5-[5-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylic acid
PubChem CID120913784
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name5-[5-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylic acid
SMILESCN(C)S(=O)(=O)c1cccc2c1CCN(C(=O)c1ccc(C(=O)O)nc1)C2
InChIInChI=1S/C18H19N3O5S/c1-20(2)27(25,26)16-5-3-4-13-11-21(9-8-14(13)16)17(22)12-6-7-15(18(23)24)19-10-12/h3-7,10H,8-9,11H2,1-2H3,(H,23,24)
InChIKeyBVVPPSUGXQBNPE-UHFFFAOYSA-N
XLogP1.23
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[5-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylic acid (CID 120913784) is 5-[5-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[5-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[5-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylic acid is CN(C)S(=O)(=O)c1cccc2c1CCN(C(=O)c1ccc(C(=O)O)nc1)C2.
What is the InChIKey of 5-[5-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylic acid?
The InChIKey is BVVPPSUGXQBNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-20(2)27(25,26)16-5-3-4-13-11-21(9-8-14(13)16)17(22)12-6-7-15(18(23)24)19-10-12/h3-7,10H,8-9,11H2,1-2H3,(H,23,24).
What are the key properties of 5-[5-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylic acid?
5-[5-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylic acid has a molecular weight of 389.43 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 120913784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).