1-[[6-chloro-1'-(5-chloro-7-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile

C26H21Cl2FN4O3S — CID 169423425

IUPAC1-[[6-chloro-1'-(5-chloro-7-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(c4cncc5cc(F)cc(Cl)c45)C3=O)C2)CC1
InChIInChI=1S/C26H21Cl2FN4O3S/c27-18-2-1-16-12-32(37(35,36)15-25(13-30)3-4-25)14-26(20(16)8-18)5-6-33(24(26)34)22-11-31-10-17-7-19(29)9-21(28)23(17)22/h1-2,7-11H,3-6,12,14-15H2
InChIKeyASWLYEXIQOCJGR-UHFFFAOYSA-N
MW559.45 g/mol
LogP4.80
Rot. Bonds4

About 1-[[6-chloro-1'-(5-chloro-7-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile

1-[[6-chloro-1'-(5-chloro-7-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile (PubChem CID 169423425) has the molecular formula C26H21Cl2FN4O3S and a molecular weight of 559.45 g/mol. Its IUPAC name is 1-[[6-chloro-1'-(5-chloro-7-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[6-chloro-1'-(5-chloro-7-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
PubChem CID169423425
Molecular FormulaC26H21Cl2FN4O3S
Molecular Weight559.45 g/mol
Exact Mass558.07
IUPAC Name1-[[6-chloro-1'-(5-chloro-7-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(c4cncc5cc(F)cc(Cl)c45)C3=O)C2)CC1
InChIInChI=1S/C26H21Cl2FN4O3S/c27-18-2-1-16-12-32(37(35,36)15-25(13-30)3-4-25)14-26(20(16)8-18)5-6-33(24(26)34)22-11-31-10-17-7-19(29)9-21(28)23(17)22/h1-2,7-11H,3-6,12,14-15H2
InChIKeyASWLYEXIQOCJGR-UHFFFAOYSA-N
XLogP4.80
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.45
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[6-chloro-1'-(5-chloro-7-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(6-chloro-1'-isoquinolin-4-yl-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl)sulfonylmethyl]cyclopentane-1-carbonitrile
CID 169423430
1-[(6-chloro-1'-isoquinolin-4-yl-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-piperidine]-2-yl)sulfonylmethyl]cyclopropane-1-carbonitrile
CID 169423450
1-[[6-chloro-1'-(7-methylsulfonylisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
CID 169423409
1-[[(4S)-6-chloro-1'-[6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl]-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
CID 169408389
6-chloro-N-(2-hydroxyethyl)-1'-isoquinolin-4-yl-N-methyl-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-sulfonamide
CID 169423436
6-chloro-N-(5-chloroisoquinolin-4-yl)-2-[(1-cyanocyclopropyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169423339
6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169423221
2-[(4S)-6-chloro-1'-isoquinolin-4-yl-2',5'-dioxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide
CID 169408349
2-[(1-cyanocyclopropyl)methylsulfonyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 167848698
1-[(4R)-6-chloro-1'-isoquinolin-4-yl-1,2'-dioxospiro[3H-isoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylcyclopropane-1-carboxamide
CID 169423435
1-[(5,7-dichloro-3,4-dihydro-2H-quinolin-1-yl)sulfonylmethyl]cyclopropane-1-carbonitrile
CID 136548117
1-(2,5-dihydropyrrol-1-ylsulfonylmethyl)cyclopropane-1-carbonitrile
CID 175807928

Frequently Asked Questions

What is the IUPAC name of 1-[[6-chloro-1'-(5-chloro-7-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'-(5-chloro-7-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile (CID 169423425) is 1-[[6-chloro-1'-(5-chloro-7-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'-(5-chloro-7-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'-(5-chloro-7-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(c4cncc5cc(F)cc(Cl)c45)C3=O)C2)CC1.
What is the InChIKey of 1-[[6-chloro-1'-(5-chloro-7-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile?
The InChIKey is ASWLYEXIQOCJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2FN4O3S/c27-18-2-1-16-12-32(37(35,36)15-25(13-30)3-4-25)14-26(20(16)8-18)5-6-33(24(26)34)22-11-31-10-17-7-19(29)9-21(28)23(17)22/h1-2,7-11H,3-6,12,14-15H2.
What are the key properties of 1-[[6-chloro-1'-(5-chloro-7-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile?
1-[[6-chloro-1'-(5-chloro-7-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile has a molecular weight of 559.45 g/mol, XLogP of 4.80, 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'-(5-chloro-7-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 169423425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).