7-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,4-dihydro-2H-isoquinolin-1-one

C16H21N3O3S — CID 120719053

IUPAC7-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(S(=O)(=O)N3C4CCNCC3CC4)cc21
InChIInChI=1S/C16H21N3O3S/c20-16-15-9-14(4-1-11(15)5-8-18-16)23(21,22)19-12-2-3-13(19)10-17-7-6-12/h1,4,9,12-13,17H,2-3,5-8,10H2,(H,18,20)
InChIKeyPPBYUQGWPKRQMM-UHFFFAOYSA-N
MW335.43 g/mol
LogP0.49
Rot. Bonds2

About 7-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,4-dihydro-2H-isoquinolin-1-one

7-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 120719053) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 7-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID120719053
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name7-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(S(=O)(=O)N3C4CCNCC3CC4)cc21
InChIInChI=1S/C16H21N3O3S/c20-16-15-9-14(4-1-11(15)5-8-18-16)23(21,22)19-12-2-3-13(19)10-17-7-6-12/h1,4,9,12-13,17H,2-3,5-8,10H2,(H,18,20)
InChIKeyPPBYUQGWPKRQMM-UHFFFAOYSA-N
XLogP0.49
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,4-dihydro-2H-isoquinolin-1-one with MolForge

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Related Compounds

9-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 120719704
7-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072354
7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 71875688
9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719391
N-(4-methylpiperidin-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide;hydrochloride
CID 120722518
9-(4-fluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719189
9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719614
9-(6-bromonaphthalen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719567
9-(4-phenylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719324
1-oxo-N-(2-piperidin-3-ylethyl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide;hydrochloride
CID 119979597
7-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 120779618
7-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride
CID 119975001

Frequently Asked Questions

What is the IUPAC name of 7-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,4-dihydro-2H-isoquinolin-1-one (CID 120719053) is 7-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2ccc(S(=O)(=O)N3C4CCNCC3CC4)cc21.
What is the InChIKey of 7-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is PPBYUQGWPKRQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c20-16-15-9-14(4-1-11(15)5-8-18-16)23(21,22)19-12-2-3-13(19)10-17-7-6-12/h1,4,9,12-13,17H,2-3,5-8,10H2,(H,18,20).
What are the key properties of 7-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,4-dihydro-2H-isoquinolin-1-one?
7-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 335.43 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 120719053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).