2-isoquinolin-6-yl-1-[(1R)-2-(4-piperazin-1-ylsulfonylphenyl)cyclopropyl]ethanone

C24H25N3O3S — CID 149052373

IUPAC2-isoquinolin-6-yl-1-[(1R)-2-(4-piperazin-1-ylsulfonylphenyl)cyclopropyl]ethanone
SMILESO=C(Cc1ccc2cnccc2c1)[C@@H]1CC1c1ccc(S(=O)(=O)N2CCNCC2)cc1
InChIInChI=1S/C24H25N3O3S/c28-24(14-17-1-2-20-16-26-8-7-19(20)13-17)23-15-22(23)18-3-5-21(6-4-18)31(29,30)27-11-9-25-10-12-27/h1-8,13,16,22-23,25H,9-12,14-15H2/t22?,23-/m1/s1
InChIKeyQKBNJIQEQKNMKX-OZAIVSQSSA-N
MW435.55 g/mol
LogP2.74
Rot. Bonds6

About 2-isoquinolin-6-yl-1-[(1R)-2-(4-piperazin-1-ylsulfonylphenyl)cyclopropyl]ethanone

2-isoquinolin-6-yl-1-[(1R)-2-(4-piperazin-1-ylsulfonylphenyl)cyclopropyl]ethanone (PubChem CID 149052373) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-isoquinolin-6-yl-1-[(1R)-2-(4-piperazin-1-ylsulfonylphenyl)cyclopropyl]ethanone.

Molecular Properties

Compound Name2-isoquinolin-6-yl-1-[(1R)-2-(4-piperazin-1-ylsulfonylphenyl)cyclopropyl]ethanone
PubChem CID149052373
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name2-isoquinolin-6-yl-1-[(1R)-2-(4-piperazin-1-ylsulfonylphenyl)cyclopropyl]ethanone
SMILESO=C(Cc1ccc2cnccc2c1)[C@@H]1CC1c1ccc(S(=O)(=O)N2CCNCC2)cc1
InChIInChI=1S/C24H25N3O3S/c28-24(14-17-1-2-20-16-26-8-7-19(20)13-17)23-15-22(23)18-3-5-21(6-4-18)31(29,30)27-11-9-25-10-12-27/h1-8,13,16,22-23,25H,9-12,14-15H2/t22?,23-/m1/s1
InChIKeyQKBNJIQEQKNMKX-OZAIVSQSSA-N
XLogP2.74
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1R,2R)-2-[4-[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]phenyl]cyclopropyl]-2-isoquinolin-6-ylethanone;sulfane
CID 157088276
2-isoquinolin-6-yl-1-[(1R,2R)-2-[4-(2-pyridin-3-ylsulfonylacetyl)phenyl]cyclopropyl]ethanone;methane
CID 159296844
2-naphthalen-2-yl-1-[(1R)-2-[4-(piperidin-4-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone
CID 160700648
3-cyclohexyl-1-[4-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]phenyl]propan-1-one
CID 169424755
2-fluoro-5-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide
CID 161481362
trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(piperidin-4-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 135374939
2-isoquinolin-6-ylacetic acid
CID 19098542
trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(1,2,3,6-tetrahydropyridin-5-ylmethylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 155370506
N-[[4-(dimethylamino)phenyl]methyl]-3-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]benzamide
CID 157223690
1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]-2-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]ethanone
CID 160768487
6-[(2-methyl-1,4,7-triazonan-1-yl)sulfonyl]isoquinoline
CID 66727163
6-(3,6-diazabicyclo[3.1.1]heptan-3-ylsulfonyl)isoquinoline
CID 166304073

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-6-yl-1-[(1R)-2-(4-piperazin-1-ylsulfonylphenyl)cyclopropyl]ethanone?
The IUPAC name of 2-isoquinolin-6-yl-1-[(1R)-2-(4-piperazin-1-ylsulfonylphenyl)cyclopropyl]ethanone (CID 149052373) is 2-isoquinolin-6-yl-1-[(1R)-2-(4-piperazin-1-ylsulfonylphenyl)cyclopropyl]ethanone.
What is the SMILES notation for 2-isoquinolin-6-yl-1-[(1R)-2-(4-piperazin-1-ylsulfonylphenyl)cyclopropyl]ethanone?
The canonical SMILES for 2-isoquinolin-6-yl-1-[(1R)-2-(4-piperazin-1-ylsulfonylphenyl)cyclopropyl]ethanone is O=C(Cc1ccc2cnccc2c1)[C@@H]1CC1c1ccc(S(=O)(=O)N2CCNCC2)cc1.
What is the InChIKey of 2-isoquinolin-6-yl-1-[(1R)-2-(4-piperazin-1-ylsulfonylphenyl)cyclopropyl]ethanone?
The InChIKey is QKBNJIQEQKNMKX-OZAIVSQSSA-N. The full InChI is InChI=1S/C24H25N3O3S/c28-24(14-17-1-2-20-16-26-8-7-19(20)13-17)23-15-22(23)18-3-5-21(6-4-18)31(29,30)27-11-9-25-10-12-27/h1-8,13,16,22-23,25H,9-12,14-15H2/t22?,23-/m1/s1.
What are the key properties of 2-isoquinolin-6-yl-1-[(1R)-2-(4-piperazin-1-ylsulfonylphenyl)cyclopropyl]ethanone?
2-isoquinolin-6-yl-1-[(1R)-2-(4-piperazin-1-ylsulfonylphenyl)cyclopropyl]ethanone has a molecular weight of 435.55 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-6-yl-1-[(1R)-2-(4-piperazin-1-ylsulfonylphenyl)cyclopropyl]ethanone is sourced from PubChem (CID 149052373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).