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

C28H27ClN4O3S — CID 169423430

IUPAC1-[(6-chloro-1'-isoquinolin-4-yl-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl)sulfonylmethyl]cyclopentane-1-carbonitrile
SMILESN#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CCCC1
InChIInChI=1S/C28H27ClN4O3S/c29-22-8-7-21-16-32(37(35,36)19-27(17-30)9-3-4-10-27)18-28(24(21)13-22)11-12-33(26(28)34)25-15-31-14-20-5-1-2-6-23(20)25/h1-2,5-8,13-15H,3-4,9-12,16,18-19H2
InChIKeyXHZVHYVKFWSFBT-UHFFFAOYSA-N
MW535.07 g/mol
LogP4.79
Rot. Bonds4

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

1-[(6-chloro-1'-isoquinolin-4-yl-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl)sulfonylmethyl]cyclopentane-1-carbonitrile (PubChem CID 169423430) has the molecular formula C28H27ClN4O3S and a molecular weight of 535.07 g/mol. Its IUPAC name is 1-[(6-chloro-1'-isoquinolin-4-yl-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl)sulfonylmethyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(6-chloro-1'-isoquinolin-4-yl-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl)sulfonylmethyl]cyclopentane-1-carbonitrile
PubChem CID169423430
Molecular FormulaC28H27ClN4O3S
Molecular Weight535.07 g/mol
Exact Mass534.15
IUPAC Name1-[(6-chloro-1'-isoquinolin-4-yl-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl)sulfonylmethyl]cyclopentane-1-carbonitrile
SMILESN#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CCCC1
InChIInChI=1S/C28H27ClN4O3S/c29-22-8-7-21-16-32(37(35,36)19-27(17-30)9-3-4-10-27)18-28(24(21)13-22)11-12-33(26(28)34)25-15-31-14-20-5-1-2-6-23(20)25/h1-2,5-8,13-15H,3-4,9-12,16,18-19H2
InChIKeyXHZVHYVKFWSFBT-UHFFFAOYSA-N
XLogP4.79
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.07
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[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
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
1-[(4R)-6-chloro-1'-isoquinolin-4-yl-1,2'-dioxospiro[3H-isoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylcyclopropane-1-carboxamide
CID 169423435
2-[(4S)-6-chloro-1'-isoquinolin-4-yl-2',5'-dioxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide
CID 169408349
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
(3R)-3-(3-chlorophenyl)-1-isoquinolin-4-ylpyrrolidin-2-one
CID 156906649
6-chloro-3'-isoquinolin-4-ylspiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 156906822
2-isoquinolin-4-yl-3,4-dihydroisoquinolin-1-one
CID 172784232

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-1'-isoquinolin-4-yl-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl)sulfonylmethyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-[(6-chloro-1'-isoquinolin-4-yl-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl)sulfonylmethyl]cyclopentane-1-carbonitrile (CID 169423430) is 1-[(6-chloro-1'-isoquinolin-4-yl-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl)sulfonylmethyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[(6-chloro-1'-isoquinolin-4-yl-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl)sulfonylmethyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-[(6-chloro-1'-isoquinolin-4-yl-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl)sulfonylmethyl]cyclopentane-1-carbonitrile is N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CCCC1.
What is the InChIKey of 1-[(6-chloro-1'-isoquinolin-4-yl-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl)sulfonylmethyl]cyclopentane-1-carbonitrile?
The InChIKey is XHZVHYVKFWSFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O3S/c29-22-8-7-21-16-32(37(35,36)19-27(17-30)9-3-4-10-27)18-28(24(21)13-22)11-12-33(26(28)34)25-15-31-14-20-5-1-2-6-23(20)25/h1-2,5-8,13-15H,3-4,9-12,16,18-19H2.
What are the key properties of 1-[(6-chloro-1'-isoquinolin-4-yl-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl)sulfonylmethyl]cyclopentane-1-carbonitrile?
1-[(6-chloro-1'-isoquinolin-4-yl-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl)sulfonylmethyl]cyclopentane-1-carbonitrile has a molecular weight of 535.07 g/mol, XLogP of 4.79, 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'-isoquinolin-4-yl-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl)sulfonylmethyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 169423430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).