[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

C24H25N3O5S — CID 42980210

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESN#CC1(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)CCCC1
InChIInChI=1S/C24H25N3O5S/c25-17-24(12-3-4-13-24)26-22(28)16-32-23(29)19-7-9-21(10-8-19)33(30,31)27-14-11-18-5-1-2-6-20(18)15-27/h1-2,5-10H,3-4,11-16H2,(H,26,28)
InChIKeyUNAWELWXGUCFTQ-UHFFFAOYSA-N
MW467.55 g/mol
LogP2.54
Rot. Bonds6

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (PubChem CID 42980210) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
PubChem CID42980210
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESN#CC1(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)CCCC1
InChIInChI=1S/C24H25N3O5S/c25-17-24(12-3-4-13-24)26-22(28)16-32-23(29)19-7-9-21(10-8-19)33(30,31)27-14-11-18-5-1-2-6-20(18)15-27/h1-2,5-10H,3-4,11-16H2,(H,26,28)
InChIKeyUNAWELWXGUCFTQ-UHFFFAOYSA-N
XLogP2.54
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate with MolForge

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Related Compounds

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 16500941
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 7844423
methyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate
CID 71905371
[2-(methylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 8664295
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 42981676
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834014
oxolan-2-ylmethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 24518652
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 71905375
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 42980284
(2-benzamido-2-oxoethyl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 35832115
methyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]furan-3-carboxylate
CID 24621773
[2-(tert-butylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2553399

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (CID 42980210) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is N#CC1(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)CCCC1.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The InChIKey is UNAWELWXGUCFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S/c25-17-24(12-3-4-13-24)26-22(28)16-32-23(29)19-7-9-21(10-8-19)33(30,31)27-14-11-18-5-1-2-6-20(18)15-27/h1-2,5-10H,3-4,11-16H2,(H,26,28).
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate has a molecular weight of 467.55 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is sourced from PubChem (CID 42980210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).