[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate

C23H21N3O6S — CID 155425282

IUPAC[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate
SMILESN[C@H]1CCN(S(=O)(=O)c2cccc3c(=O)n(COC(=O)c4ccc5occc5c4)ccc23)C1
InChIInChI=1S/C23H21N3O6S/c24-17-6-10-26(13-17)33(29,30)21-3-1-2-19-18(21)7-9-25(22(19)27)14-32-23(28)16-4-5-20-15(12-16)8-11-31-20/h1-5,7-9,11-12,17H,6,10,13-14,24H2/t17-/m0/s1
InChIKeyILILMEWBIODHSE-KRWDZBQOSA-N
MW467.50 g/mol
LogP2.28
Rot. Bonds5

About [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate

[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate (PubChem CID 155425282) has the molecular formula C23H21N3O6S and a molecular weight of 467.50 g/mol. Its IUPAC name is [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate.

Molecular Properties

Compound Name[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate
PubChem CID155425282
Molecular FormulaC23H21N3O6S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC Name[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate
SMILESN[C@H]1CCN(S(=O)(=O)c2cccc3c(=O)n(COC(=O)c4ccc5occc5c4)ccc23)C1
InChIInChI=1S/C23H21N3O6S/c24-17-6-10-26(13-17)33(29,30)21-3-1-2-19-18(21)7-9-25(22(19)27)14-32-23(28)16-4-5-20-15(12-16)8-11-31-20/h1-5,7-9,11-12,17H,6,10,13-14,24H2/t17-/m0/s1
InChIKeyILILMEWBIODHSE-KRWDZBQOSA-N
XLogP2.28
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate 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

[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate
CID 155425307
[5-(3-aminopyrrolidin-1-yl)sulfinyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate
CID 155425388
[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,4-dimethylbenzoate
CID 155425042
[5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate
CID 155425211
[5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl thiophene-2-carboxylate
CID 155425213
[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl propyl carbonate
CID 155425413
[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate
CID 155425051
[5-[[(7R)-7-amino-4-azaspiro[2.4]heptan-4-yl]sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate
CID 155425064
[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 4-(1-nitrooxyethyl)benzoate;hydrochloride
CID 178027506
[5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylthiophene-2-carboxylate
CID 167037689
[1-oxo-5-[[7-(phenylmethoxycarbonylamino)-4-azaspiro[2.4]heptan-4-yl]sulfonyl]isoquinolin-2-yl]methyl benzoate
CID 155425442
[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate
CID 155425067

Frequently Asked Questions

What is the IUPAC name of [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate?
The IUPAC name of [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate (CID 155425282) is [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate.
What is the SMILES notation for [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate?
The canonical SMILES for [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate is N[C@H]1CCN(S(=O)(=O)c2cccc3c(=O)n(COC(=O)c4ccc5occc5c4)ccc23)C1.
What is the InChIKey of [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate?
The InChIKey is ILILMEWBIODHSE-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21N3O6S/c24-17-6-10-26(13-17)33(29,30)21-3-1-2-19-18(21)7-9-25(22(19)27)14-32-23(28)16-4-5-20-15(12-16)8-11-31-20/h1-5,7-9,11-12,17H,6,10,13-14,24H2/t17-/m0/s1.
What are the key properties of [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate?
[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate has a molecular weight of 467.50 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate is sourced from PubChem (CID 155425282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).