6-chloro-1'-isoquinolin-4-yl-2-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one

C26H23ClF3N3O3S — CID 169423433

IUPAC6-chloro-1'-isoquinolin-4-yl-2-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one
SMILESO=C1N(c2cncc3ccccc23)CCC12CN(S(=O)(=O)CC1(C(F)(F)F)CC1)Cc1ccc(Cl)cc12
InChIInChI=1S/C26H23ClF3N3O3S/c27-19-6-5-18-14-32(37(35,36)16-24(7-8-24)26(28,29)30)15-25(21(18)11-19)9-10-33(23(25)34)22-13-31-12-17-3-1-2-4-20(17)22/h1-6,11-13H,7-10,14-16H2
InChIKeyBNPIETXZJFRXDA-UHFFFAOYSA-N
MW550.00 g/mol
LogP5.05
Rot. Bonds4

About 6-chloro-1'-isoquinolin-4-yl-2-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one

6-chloro-1'-isoquinolin-4-yl-2-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one (PubChem CID 169423433) has the molecular formula C26H23ClF3N3O3S and a molecular weight of 550.00 g/mol. Its IUPAC name is 6-chloro-1'-isoquinolin-4-yl-2-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one.

Molecular Properties

Compound Name6-chloro-1'-isoquinolin-4-yl-2-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one
PubChem CID169423433
Molecular FormulaC26H23ClF3N3O3S
Molecular Weight550.00 g/mol
Exact Mass549.11
IUPAC Name6-chloro-1'-isoquinolin-4-yl-2-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one
SMILESO=C1N(c2cncc3ccccc23)CCC12CN(S(=O)(=O)CC1(C(F)(F)F)CC1)Cc1ccc(Cl)cc12
InChIInChI=1S/C26H23ClF3N3O3S/c27-19-6-5-18-14-32(37(35,36)16-24(7-8-24)26(28,29)30)15-25(21(18)11-19)9-10-33(23(25)34)22-13-31-12-17-3-1-2-4-20(17)22/h1-6,11-13H,7-10,14-16H2
InChIKeyBNPIETXZJFRXDA-UHFFFAOYSA-N
XLogP5.05
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.00
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-chloro-1'-isoquinolin-4-yl-2-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one with MolForge

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Related Compounds

MAT-POS-e194df51-1
CID 156906151
MAT-POS-64942dd0-3
CID 156906282
EDJ-MED-d1555997-1
CID 156906283
MAT-POS-5cd9ea36-11
CID 169423132
MAT-POS-5cd9ea36-9
CID 169423147
EDJ-MED-be9e6f63-2
CID 169423155
6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(6-fluoroisoquinolin-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169423346
2-[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide
CID 169423350
1-[[6-Chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
CID 169423388
6-Chloro-2-[[1-(difluoromethyl)cyclopropyl]methylsulfonyl]-1'-isoquinolin-4-ylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one
CID 169423434
1-[[6-Chloro-1'-[6-(difluoromethyl)isoquinolin-4-yl]-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
CID 169423444
MAT-POS-4223bc15-26
CID 156906310

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1'-isoquinolin-4-yl-2-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one?
The IUPAC name of 6-chloro-1'-isoquinolin-4-yl-2-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one (CID 169423433) is 6-chloro-1'-isoquinolin-4-yl-2-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one.
What is the SMILES notation for 6-chloro-1'-isoquinolin-4-yl-2-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one?
The canonical SMILES for 6-chloro-1'-isoquinolin-4-yl-2-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one is O=C1N(c2cncc3ccccc23)CCC12CN(S(=O)(=O)CC1(C(F)(F)F)CC1)Cc1ccc(Cl)cc12.
What is the InChIKey of 6-chloro-1'-isoquinolin-4-yl-2-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one?
The InChIKey is BNPIETXZJFRXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N3O3S/c27-19-6-5-18-14-32(37(35,36)16-24(7-8-24)26(28,29)30)15-25(21(18)11-19)9-10-33(23(25)34)22-13-31-12-17-3-1-2-4-20(17)22/h1-6,11-13H,7-10,14-16H2.
What are the key properties of 6-chloro-1'-isoquinolin-4-yl-2-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one?
6-chloro-1'-isoquinolin-4-yl-2-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one has a molecular weight of 550.00 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1'-isoquinolin-4-yl-2-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one is sourced from PubChem (CID 169423433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).