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

C30H32ClN5O4S — CID 169408389

IUPAC1-[[(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
SMILESCN(C)CCOc1ccc2cncc(N3CC[C@]4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1
InChIInChI=1S/C30H32ClN5O4S/c1-34(2)11-12-40-24-6-4-21-15-33-16-27(25(21)14-24)36-10-9-30(28(36)37)19-35(17-22-3-5-23(31)13-26(22)30)41(38,39)20-29(18-32)7-8-29/h3-6,13-16H,7-12,17,19-20H2,1-2H3/t30-/m1/s1
InChIKeyFLBSSPVVUCLCOS-SSEXGKCCSA-N
MW594.14 g/mol
LogP3.95
Rot. Bonds8

About 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

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 (PubChem CID 169408389) has the molecular formula C30H32ClN5O4S and a molecular weight of 594.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(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
PubChem CID169408389
Molecular FormulaC30H32ClN5O4S
Molecular Weight594.14 g/mol
Exact Mass593.19
IUPAC Name1-[[(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
SMILESCN(C)CCOc1ccc2cncc(N3CC[C@]4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1
InChIInChI=1S/C30H32ClN5O4S/c1-34(2)11-12-40-24-6-4-21-15-33-16-27(25(21)14-24)36-10-9-30(28(36)37)19-35(17-22-3-5-23(31)13-26(22)30)41(38,39)20-29(18-32)7-8-29/h3-6,13-16H,7-12,17,19-20H2,1-2H3/t30-/m1/s1
InChIKeyFLBSSPVVUCLCOS-SSEXGKCCSA-N
XLogP3.95
TPSA106.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.14
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 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'-(7-methylsulfonylisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
CID 169423409
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
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
5-chloro-1'-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168997481
5-chloro-1'-[2-[(1-methyl-2-methylidene-3,4-dihydroquinolin-6-yl)oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 170118776
2-[(4S)-6-chloro-1'-isoquinolin-4-yl-2',5'-dioxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide
CID 169408349
1-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonylmethyl]cyclopentane-1-carbonitrile
CID 127996672
2,7-bis[2-(dimethylamino)ethoxy]-10H-phenanthren-9-one
CID 57439818
2-(3-chlorophenyl)-N-[7-[2-(dimethylamino)ethoxy]isoquinolin-4-yl]acetamide
CID 169408364

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CCOc1ccc2cncc(N3CC[C@]4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1.
What is the InChIKey of 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?
The InChIKey is FLBSSPVVUCLCOS-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H32ClN5O4S/c1-34(2)11-12-40-24-6-4-21-15-33-16-27(25(21)14-24)36-10-9-30(28(36)37)19-35(17-22-3-5-23(31)13-26(22)30)41(38,39)20-29(18-32)7-8-29/h3-6,13-16H,7-12,17,19-20H2,1-2H3/t30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 594.14 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169408389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).