[5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate

C19H25N3O5S — CID 155425211

IUPAC[5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1ccc2c(S(=O)(=O)N3CCC(N)C3)cccc2c1=O
InChIInChI=1S/C19H25N3O5S/c1-19(2,3)18(24)27-12-21-9-8-14-15(17(21)23)5-4-6-16(14)28(25,26)22-10-7-13(20)11-22/h4-6,8-9,13H,7,10-12,20H2,1-3H3
InChIKeySXTGELKVEMSTSV-UHFFFAOYSA-N
MW407.49 g/mol
LogP1.27
Rot. Bonds4

About [5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate

[5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 155425211) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is [5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID155425211
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name[5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1ccc2c(S(=O)(=O)N3CCC(N)C3)cccc2c1=O
InChIInChI=1S/C19H25N3O5S/c1-19(2,3)18(24)27-12-21-9-8-14-15(17(21)23)5-4-6-16(14)28(25,26)22-10-7-13(20)11-22/h4-6,8-9,13H,7,10-12,20H2,1-3H3
InChIKeySXTGELKVEMSTSV-UHFFFAOYSA-N
XLogP1.27
TPSA111.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl propyl carbonate
CID 155425413
[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate
CID 155425307
[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate
CID 155425051
[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-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate
CID 144953257
[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-[[(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 3-(2,3-dinitrooxypropoxy)-2,2-dimethylpropanoate
CID 178027561
[5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl propan-2-yl carbonate
CID 144953254
[5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylthiophene-2-carboxylate
CID 167037689

Frequently Asked Questions

What is the IUPAC name of [5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate (CID 155425211) is [5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1ccc2c(S(=O)(=O)N3CCC(N)C3)cccc2c1=O.
What is the InChIKey of [5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is SXTGELKVEMSTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-19(2,3)18(24)27-12-21-9-8-14-15(17(21)23)5-4-6-16(14)28(25,26)22-10-7-13(20)11-22/h4-6,8-9,13H,7,10-12,20H2,1-3H3.
What are the key properties of [5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate?
[5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 407.49 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 155425211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).