7-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C16H18N2O5S — CID 122072354

IUPAC7-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C1NCCc2ccc(S(=O)(=O)N3C4CCC3C(C(=O)O)C4)cc21
InChIInChI=1S/C16H18N2O5S/c19-15-12-8-11(3-1-9(12)5-6-17-15)24(22,23)18-10-2-4-14(18)13(7-10)16(20)21/h1,3,8,10,13-14H,2,4-7H2,(H,17,19)(H,20,21)
InChIKeyCZFVDWWFQZNSNV-UHFFFAOYSA-N
MW350.40 g/mol
LogP0.60
Rot. Bonds3

About 7-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 122072354) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is 7-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID122072354
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name7-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C1NCCc2ccc(S(=O)(=O)N3C4CCC3C(C(=O)O)C4)cc21
InChIInChI=1S/C16H18N2O5S/c19-15-12-8-11(3-1-9(12)5-6-17-15)24(22,23)18-10-2-4-14(18)13(7-10)16(20)21/h1,3,8,10,13-14H,2,4-7H2,(H,17,19)(H,20,21)
InChIKeyCZFVDWWFQZNSNV-UHFFFAOYSA-N
XLogP0.60
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

7-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 120719053
(1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 23650612
7-[3-(dimethylamino)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072560
7-[3-methyl-4-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072661
7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 71875688
7-[4-(methoxymethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072483
7-(3-bromo-5-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072520
7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072240
7-(3-ethoxycarbonylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072243
7-[4-(diethylcarbamoyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072273
1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 132972608
7-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 119990641

Frequently Asked Questions

What is the IUPAC name of 7-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 122072354) is 7-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is O=C1NCCc2ccc(S(=O)(=O)N3C4CCC3C(C(=O)O)C4)cc21.
What is the InChIKey of 7-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is CZFVDWWFQZNSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c19-15-12-8-11(3-1-9(12)5-6-17-15)24(22,23)18-10-2-4-14(18)13(7-10)16(20)21/h1,3,8,10,13-14H,2,4-7H2,(H,17,19)(H,20,21).
What are the key properties of 7-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 350.40 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 122072354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).