[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl propyl carbonate

C18H23N3O6S — CID 155425413

IUPAC[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl propyl carbonate
SMILESCCCOC(=O)OCn1ccc2c(S(=O)(=O)N3CC[C@H](N)C3)cccc2c1=O
InChIInChI=1S/C18H23N3O6S/c1-2-10-26-18(23)27-12-20-8-7-14-15(17(20)22)4-3-5-16(14)28(24,25)21-9-6-13(19)11-21/h3-5,7-8,13H,2,6,9-12,19H2,1H3/t13-/m0/s1
InChIKeyHXKJLFNCUCSRJV-ZDUSSCGKSA-N
MW409.46 g/mol
LogP1.24
Rot. Bonds6

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

[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl propyl carbonate (PubChem CID 155425413) has the molecular formula C18H23N3O6S and a molecular weight of 409.46 g/mol. Its IUPAC name is [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl propyl carbonate.

Molecular Properties

Compound Name[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl propyl carbonate
PubChem CID155425413
Molecular FormulaC18H23N3O6S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Name[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl propyl carbonate
SMILESCCCOC(=O)OCn1ccc2c(S(=O)(=O)N3CC[C@H](N)C3)cccc2c1=O
InChIInChI=1S/C18H23N3O6S/c1-2-10-26-18(23)27-12-20-8-7-14-15(17(20)22)4-3-5-16(14)28(24,25)21-9-6-13(19)11-21/h3-5,7-8,13H,2,6,9-12,19H2,1H3/t13-/m0/s1
InChIKeyHXKJLFNCUCSRJV-ZDUSSCGKSA-N
XLogP1.24
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate
CID 155425211
[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate
CID 155425051
[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-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate
CID 155425067
[5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl propan-2-yl carbonate
CID 144953254
[5-[[(7R)-7-amino-4-azaspiro[2.4]heptan-4-yl]sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate
CID 155425064
[5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate
CID 144953257
[5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylthiophene-2-carboxylate
CID 167037689
[5-(3-aminoazetidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 2-methylpropanoate
CID 167319870

Frequently Asked Questions

What is the IUPAC name of [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl propyl carbonate?
The IUPAC name of [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl propyl carbonate (CID 155425413) is [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl propyl carbonate.
What is the SMILES notation for [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl propyl carbonate?
The canonical SMILES for [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl propyl carbonate is CCCOC(=O)OCn1ccc2c(S(=O)(=O)N3CC[C@H](N)C3)cccc2c1=O.
What is the InChIKey of [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl propyl carbonate?
The InChIKey is HXKJLFNCUCSRJV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N3O6S/c1-2-10-26-18(23)27-12-20-8-7-14-15(17(20)22)4-3-5-16(14)28(24,25)21-9-6-13(19)11-21/h3-5,7-8,13H,2,6,9-12,19H2,1H3/t13-/m0/s1.
What are the key properties of [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl propyl carbonate?
[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl propyl carbonate has a molecular weight of 409.46 g/mol, XLogP of 1.24, 6 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 propyl carbonate is sourced from PubChem (CID 155425413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).