1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid

C19H18N2O5S — CID 132972608

IUPAC1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
SMILESO=C1NCCc2ccc(S(=O)(=O)N3CCCc4c(C(=O)O)cccc43)cc21
InChIInChI=1S/C19H18N2O5S/c22-18-16-11-13(7-6-12(16)8-9-20-18)27(25,26)21-10-2-4-14-15(19(23)24)3-1-5-17(14)21/h1,3,5-7,11H,2,4,8-10H2,(H,20,22)(H,23,24)
InChIKeyNDFZCCRJACEATK-UHFFFAOYSA-N
MW386.43 g/mol
LogP1.81
Rot. Bonds3

About 1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid

1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid (PubChem CID 132972608) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is 1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid.

Molecular Properties

Compound Name1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
PubChem CID132972608
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
SMILESO=C1NCCc2ccc(S(=O)(=O)N3CCCc4c(C(=O)O)cccc43)cc21
InChIInChI=1S/C19H18N2O5S/c22-18-16-11-13(7-6-12(16)8-9-20-18)27(25,26)21-10-2-4-14-15(19(23)24)3-1-5-17(14)21/h1,3,5-7,11H,2,4,8-10H2,(H,20,22)(H,23,24)
InChIKeyNDFZCCRJACEATK-UHFFFAOYSA-N
XLogP1.81
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

7-[[(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 99817071
7-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 126785806
1-propan-2-ylsulfonyl-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 60858133
7-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072354
7-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 120719053
7-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 119990641
2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoic acid
CID 175307011
N-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,4-dihydro-2H-quinolin-5-yl]methanesulfonamide
CID 60534198
2-fluoro-5-[(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid
CID 56797641
7-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride
CID 119975001
N-(2-aminoethyl)-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]piperidine-3-carboxamide;hydrochloride
CID 119971403
4-[(5-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
CID 139013412

Frequently Asked Questions

What is the IUPAC name of 1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The IUPAC name of 1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid (CID 132972608) is 1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid.
What is the SMILES notation for 1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The canonical SMILES for 1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid is O=C1NCCc2ccc(S(=O)(=O)N3CCCc4c(C(=O)O)cccc43)cc21.
What is the InChIKey of 1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The InChIKey is NDFZCCRJACEATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c22-18-16-11-13(7-6-12(16)8-9-20-18)27(25,26)21-10-2-4-14-15(19(23)24)3-1-5-17(14)21/h1,3,5-7,11H,2,4,8-10H2,(H,20,22)(H,23,24).
What are the key properties of 1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid?
1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid has a molecular weight of 386.43 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid is sourced from PubChem (CID 132972608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).