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

C27H25ClN4O5S2 — CID 169423409

IUPAC1-[[6-chloro-1'-(7-methylsulfonylisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
SMILESCS(=O)(=O)c1ccc2c(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)cncc2c1
InChIInChI=1S/C27H25ClN4O5S2/c1-38(34,35)21-4-5-22-19(10-21)12-30-13-24(22)32-9-8-27(25(32)33)16-31(14-18-2-3-20(28)11-23(18)27)39(36,37)17-26(15-29)6-7-26/h2-5,10-13H,6-9,14,16-17H2,1H3
InChIKeyXAYCNDKRZQDLKC-UHFFFAOYSA-N
MW585.11 g/mol
LogP3.42
Rot. Bonds5

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

1-[[6-chloro-1'-(7-methylsulfonylisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile (PubChem CID 169423409) has the molecular formula C27H25ClN4O5S2 and a molecular weight of 585.11 g/mol. Its IUPAC name is 1-[[6-chloro-1'-(7-methylsulfonylisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[6-chloro-1'-(7-methylsulfonylisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
PubChem CID169423409
Molecular FormulaC27H25ClN4O5S2
Molecular Weight585.11 g/mol
Exact Mass584.10
IUPAC Name1-[[6-chloro-1'-(7-methylsulfonylisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
SMILESCS(=O)(=O)c1ccc2c(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)cncc2c1
InChIInChI=1S/C27H25ClN4O5S2/c1-38(34,35)21-4-5-22-19(10-21)12-30-13-24(22)32-9-8-27(25(32)33)16-31(14-18-2-3-20(28)11-23(18)27)39(36,37)17-26(15-29)6-7-26/h2-5,10-13H,6-9,14,16-17H2,1H3
InChIKeyXAYCNDKRZQDLKC-UHFFFAOYSA-N
XLogP3.42
TPSA128.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.11
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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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'-(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
6-chloro-N-(5-chloroisoquinolin-4-yl)-2-[(1-cyanocyclopropyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169423339
1-[(4R)-6-chloro-1'-isoquinolin-4-yl-1,2'-dioxospiro[3H-isoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylcyclopropane-1-carboxamide
CID 169423435
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-(2,5-dihydropyrrol-1-ylsulfonylmethyl)cyclopropane-1-carbonitrile
CID 175807928
(3S)-1'-(4-chlorophenyl)sulfonyl-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 95103986

Frequently Asked Questions

What is the IUPAC name of 1-[[6-chloro-1'-(7-methylsulfonylisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[6-chloro-1'-(7-methylsulfonylisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile (CID 169423409) is 1-[[6-chloro-1'-(7-methylsulfonylisoquinolin-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'-(7-methylsulfonylisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[6-chloro-1'-(7-methylsulfonylisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile is CS(=O)(=O)c1ccc2c(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)cncc2c1.
What is the InChIKey of 1-[[6-chloro-1'-(7-methylsulfonylisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile?
The InChIKey is XAYCNDKRZQDLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O5S2/c1-38(34,35)21-4-5-22-19(10-21)12-30-13-24(22)32-9-8-27(25(32)33)16-31(14-18-2-3-20(28)11-23(18)27)39(36,37)17-26(15-29)6-7-26/h2-5,10-13H,6-9,14,16-17H2,1H3.
What are the key properties of 1-[[6-chloro-1'-(7-methylsulfonylisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile?
1-[[6-chloro-1'-(7-methylsulfonylisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile has a molecular weight of 585.11 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-chloro-1'-(7-methylsulfonylisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 169423409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).