1-[[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile

C26H22ClFN4O3S — CID 169423388

IUPAC1-[[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
SMILESN#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(F)cc45)C3=O)C2)CC1
InChIInChI=1S/C26H22ClFN4O3S/c27-19-3-1-18-13-31(36(34,35)16-25(14-29)5-6-25)15-26(22(18)9-19)7-8-32(24(26)33)23-12-30-11-17-2-4-20(28)10-21(17)23/h1-4,9-12H,5-8,13,15-16H2
InChIKeyITEGCKVFMDTVPE-UHFFFAOYSA-N
MW525.01 g/mol
LogP4.15
Rot. Bonds4

About 1-[[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile

1-[[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile (PubChem CID 169423388) has the molecular formula C26H22ClFN4O3S and a molecular weight of 525.01 g/mol. Its IUPAC name is 1-[[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
PubChem CID169423388
Molecular FormulaC26H22ClFN4O3S
Molecular Weight525.01 g/mol
Exact Mass524.11
IUPAC Name1-[[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
SMILESN#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(F)cc45)C3=O)C2)CC1
InChIInChI=1S/C26H22ClFN4O3S/c27-19-3-1-18-13-31(36(34,35)16-25(14-29)5-6-25)15-26(22(18)9-19)7-8-32(24(26)33)23-12-30-11-17-2-4-20(28)10-21(17)23/h1-4,9-12H,5-8,13,15-16H2
InChIKeyITEGCKVFMDTVPE-UHFFFAOYSA-N
XLogP4.15
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.01
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile 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
2-[6-chloro-1'-(7-fluoroisoquinolin-4-yl)-1,2'-dioxospiro[3H-isoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide
CID 169423398
6-Chloro-1'-isoquinolin-4-yl-2-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one
CID 169423433
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

Frequently Asked Questions

What is the IUPAC name of 1-[[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile (CID 169423388) is 1-[[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile is N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(F)cc45)C3=O)C2)CC1.
What is the InChIKey of 1-[[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile?
The InChIKey is ITEGCKVFMDTVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN4O3S/c27-19-3-1-18-13-31(36(34,35)16-25(14-29)5-6-25)15-26(22(18)9-19)7-8-32(24(26)33)23-12-30-11-17-2-4-20(28)10-21(17)23/h1-4,9-12H,5-8,13,15-16H2.
What are the key properties of 1-[[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile?
1-[[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile has a molecular weight of 525.01 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 169423388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).