[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate

C21H27N3O6S — CID 155425051

IUPAC[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate
SMILESN[C@@H]1CCN(S(=O)(=O)c2cccc3c(=O)n(COC(=O)OC4CCCCC4)ccc23)C1
InChIInChI=1S/C21H27N3O6S/c22-15-9-12-24(13-15)31(27,28)19-8-4-7-18-17(19)10-11-23(20(18)25)14-29-21(26)30-16-5-2-1-3-6-16/h4,7-8,10-11,15-16H,1-3,5-6,9,12-14,22H2/t15-/m1/s1
InChIKeyVTPOXFUIRJFTEP-OAHLLOKOSA-N
MW449.53 g/mol
LogP2.17
Rot. Bonds5

About [5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate

[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate (PubChem CID 155425051) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is [5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate.

Molecular Properties

Compound Name[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate
PubChem CID155425051
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC Name[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate
SMILESN[C@@H]1CCN(S(=O)(=O)c2cccc3c(=O)n(COC(=O)OC4CCCCC4)ccc23)C1
InChIInChI=1S/C21H27N3O6S/c22-15-9-12-24(13-15)31(27,28)19-8-4-7-18-17(19)10-11-23(20(18)25)14-29-21(26)30-16-5-2-1-3-6-16/h4,7-8,10-11,15-16H,1-3,5-6,9,12-14,22H2/t15-/m1/s1
InChIKeyVTPOXFUIRJFTEP-OAHLLOKOSA-N
XLogP2.17
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl propyl carbonate
CID 155425413
[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate
CID 155425067
[5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate
CID 155425211
[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate
CID 155425307
[5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl thiophene-2-carboxylate
CID 155425213
[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,4-dimethylbenzoate
CID 155425042
[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate
CID 155425282
[5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl propan-2-yl carbonate
CID 144953254
[5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate
CID 144953257
[5-[[(7R)-7-amino-4-azaspiro[2.4]heptan-4-yl]sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate
CID 155425064
[5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylthiophene-2-carboxylate
CID 167037689
(3R)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962804

Frequently Asked Questions

What is the IUPAC name of [5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate?
The IUPAC name of [5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate (CID 155425051) is [5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate.
What is the SMILES notation for [5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate?
The canonical SMILES for [5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate is N[C@@H]1CCN(S(=O)(=O)c2cccc3c(=O)n(COC(=O)OC4CCCCC4)ccc23)C1.
What is the InChIKey of [5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate?
The InChIKey is VTPOXFUIRJFTEP-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H27N3O6S/c22-15-9-12-24(13-15)31(27,28)19-8-4-7-18-17(19)10-11-23(20(18)25)14-29-21(26)30-16-5-2-1-3-6-16/h4,7-8,10-11,15-16H,1-3,5-6,9,12-14,22H2/t15-/m1/s1.
What are the key properties of [5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate?
[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate has a molecular weight of 449.53 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate is sourced from PubChem (CID 155425051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).