2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C14H18N2O4S — CID 104557729

IUPAC2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESO=C(O)c1cccc2c1CCN(S(=O)(=O)N1CCCC1)C2
InChIInChI=1S/C14H18N2O4S/c17-14(18)13-5-3-4-11-10-16(9-6-12(11)13)21(19,20)15-7-1-2-8-15/h3-5H,1-2,6-10H2,(H,17,18)
InChIKeySSZVYUISQGFPMS-UHFFFAOYSA-N
MW310.37 g/mol
LogP1.08
Rot. Bonds3

About 2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 104557729) has the molecular formula C14H18N2O4S and a molecular weight of 310.37 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID104557729
Molecular FormulaC14H18N2O4S
Molecular Weight310.37 g/mol
Exact Mass310.10
IUPAC Name2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESO=C(O)c1cccc2c1CCN(S(=O)(=O)N1CCCC1)C2
InChIInChI=1S/C14H18N2O4S/c17-14(18)13-5-3-4-11-10-16(9-6-12(11)13)21(19,20)15-7-1-2-8-15/h3-5H,1-2,6-10H2,(H,17,18)
InChIKeySSZVYUISQGFPMS-UHFFFAOYSA-N
XLogP1.08
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azepan-1-ylsulfonyl)-5-chloro-3,4-dihydro-1H-isoquinoline
CID 131928265
2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 114523604
2-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557696
2-(2-ethoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557728
2-cyclooctyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559615
2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)-1,3-dihydroisoindole-4-carboxylic acid
CID 166289323
2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557204
2-(piperidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559033
2-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017808
2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559625
2-(3-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559284
2-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559474

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 104557729) is 2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is O=C(O)c1cccc2c1CCN(S(=O)(=O)N1CCCC1)C2.
What is the InChIKey of 2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is SSZVYUISQGFPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c17-14(18)13-5-3-4-11-10-16(9-6-12(11)13)21(19,20)15-7-1-2-8-15/h3-5H,1-2,6-10H2,(H,17,18).
What are the key properties of 2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 310.37 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 104557729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).