2-(3-sulfopropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C13H17NO5S — CID 11266538

IUPAC2-(3-sulfopropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1CCCS(=O)(=O)O
InChIInChI=1S/C13H17NO5S/c15-13(16)12-8-10-4-1-2-5-11(10)9-14(12)6-3-7-20(17,18)19/h1-2,4-5,12H,3,6-9H2,(H,15,16)(H,17,18,19)
InChIKeyCPZJCVRFLOKCOW-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.78
Rot. Bonds5

About 2-(3-sulfopropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(3-sulfopropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 11266538) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-(3-sulfopropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-sulfopropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID11266538
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name2-(3-sulfopropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1CCCS(=O)(=O)O
InChIInChI=1S/C13H17NO5S/c15-13(16)12-8-10-4-1-2-5-11(10)9-14(12)6-3-7-20(17,18)19/h1-2,4-5,12H,3,6-9H2,(H,15,16)(H,17,18,19)
InChIKeyCPZJCVRFLOKCOW-UHFFFAOYSA-N
XLogP0.78
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 63191449
2-(3-ethylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65098403
3-[(3R)-3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]propane-1-sulfonic acid
CID 9494237
(3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895925
2-(2-sulfamoylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 114385367
2-butyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224019
(3S)-2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104896002
(3S)-2-hept-6-enyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 107007899
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 22998294
(3S)-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895835
(3S)-2-(3-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895944

Frequently Asked Questions

What is the IUPAC name of 2-(3-sulfopropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(3-sulfopropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 11266538) is 2-(3-sulfopropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(3-sulfopropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(3-sulfopropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2CN1CCCS(=O)(=O)O.
What is the InChIKey of 2-(3-sulfopropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is CPZJCVRFLOKCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c15-13(16)12-8-10-4-1-2-5-11(10)9-14(12)6-3-7-20(17,18)19/h1-2,4-5,12H,3,6-9H2,(H,15,16)(H,17,18,19).
What are the key properties of 2-(3-sulfopropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(3-sulfopropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-sulfopropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 11266538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).