[5-(3-aminoazetidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 2-methylpropanoate

C18H23N3O5S — CID 167319870

IUPAC[5-(3-aminoazetidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 2-methylpropanoate
SMILESCc1cn(COC(=O)C(C)C)c(=O)c2cccc(S(=O)(=O)N3CC(N)C3)c12
InChIInChI=1S/C18H23N3O5S/c1-11(2)18(23)26-10-20-7-12(3)16-14(17(20)22)5-4-6-15(16)27(24,25)21-8-13(19)9-21/h4-7,11,13H,8-10,19H2,1-3H3
InChIKeyHEPXNBAGMGZJQV-UHFFFAOYSA-N
MW393.47 g/mol
LogP0.80
Rot. Bonds5

About [5-(3-aminoazetidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 2-methylpropanoate

[5-(3-aminoazetidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 2-methylpropanoate (PubChem CID 167319870) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is [5-(3-aminoazetidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[5-(3-aminoazetidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 2-methylpropanoate
PubChem CID167319870
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name[5-(3-aminoazetidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 2-methylpropanoate
SMILESCc1cn(COC(=O)C(C)C)c(=O)c2cccc(S(=O)(=O)N3CC(N)C3)c12
InChIInChI=1S/C18H23N3O5S/c1-11(2)18(23)26-10-20-7-12(3)16-14(17(20)22)5-4-6-15(16)27(24,25)21-8-13(19)9-21/h4-7,11,13H,8-10,19H2,1-3H3
InChIKeyHEPXNBAGMGZJQV-UHFFFAOYSA-N
XLogP0.80
TPSA111.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate
CID 155425067
[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 4-(1-nitrooxyethyl)benzoate;hydrochloride
CID 178027506
[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 3-(2,3-dinitrooxypropoxy)-2,2-dimethylpropanoate
CID 178027561
methyl (2S)-2-[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]-6-nitrooxyhexanoate
CID 178027637
(3S)-3-[[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl]-6-(nitrooxymethyl)spiro[3.3]heptane-2-carboxylic acid;hydrochloride
CID 178027502
[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-(4-aminopiperidin-1-yl)sulfanyl-4-methyl-1-oxoisoquinolin-2-yl]methyl benzoate
CID 167037736
[4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-(2-nitrooxyethyl)benzoate
CID 178027617
[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 propyl carbonate
CID 155425413
2-benzyl-5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinolin-1-one
CID 24757591

Frequently Asked Questions

What is the IUPAC name of [5-(3-aminoazetidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [5-(3-aminoazetidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 2-methylpropanoate (CID 167319870) is [5-(3-aminoazetidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [5-(3-aminoazetidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [5-(3-aminoazetidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 2-methylpropanoate is Cc1cn(COC(=O)C(C)C)c(=O)c2cccc(S(=O)(=O)N3CC(N)C3)c12.
What is the InChIKey of [5-(3-aminoazetidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 2-methylpropanoate?
The InChIKey is HEPXNBAGMGZJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-11(2)18(23)26-10-20-7-12(3)16-14(17(20)22)5-4-6-15(16)27(24,25)21-8-13(19)9-21/h4-7,11,13H,8-10,19H2,1-3H3.
What are the key properties of [5-(3-aminoazetidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 2-methylpropanoate?
[5-(3-aminoazetidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 2-methylpropanoate has a molecular weight of 393.47 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-aminoazetidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 167319870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).