[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate

C22H23N3O5S — CID 155425307

IUPAC[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCn2ccc3c(S(=O)(=O)N4CC[C@H](N)C4)cccc3c2=O)cc1
InChIInChI=1S/C22H23N3O5S/c1-15-5-7-16(8-6-15)22(27)30-14-24-11-10-18-19(21(24)26)3-2-4-20(18)31(28,29)25-12-9-17(23)13-25/h2-8,10-11,17H,9,12-14,23H2,1H3/t17-/m0/s1
InChIKeyVDQALAPYHMXZTJ-KRWDZBQOSA-N
MW441.51 g/mol
LogP1.85
Rot. Bonds5

About [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate

[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate (PubChem CID 155425307) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate
PubChem CID155425307
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCn2ccc3c(S(=O)(=O)N4CC[C@H](N)C4)cccc3c2=O)cc1
InChIInChI=1S/C22H23N3O5S/c1-15-5-7-16(8-6-15)22(27)30-14-24-11-10-18-19(21(24)26)3-2-4-20(18)31(28,29)25-12-9-17(23)13-25/h2-8,10-11,17H,9,12-14,23H2,1H3/t17-/m0/s1
InChIKeyVDQALAPYHMXZTJ-KRWDZBQOSA-N
XLogP1.85
TPSA111.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate with MolForge

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Related Compounds

[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-[[(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-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate
CID 155425282
[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-[(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
[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate
CID 155425067
[1-oxo-5-[[7-(phenylmethoxycarbonylamino)-4-azaspiro[2.4]heptan-4-yl]sulfonyl]isoquinolin-2-yl]methyl benzoate
CID 155425442
[5-(1,4-diazepan-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate
CID 144953257

Frequently Asked Questions

What is the IUPAC name of [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate (CID 155425307) is [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OCn2ccc3c(S(=O)(=O)N4CC[C@H](N)C4)cccc3c2=O)cc1.
What is the InChIKey of [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate?
The InChIKey is VDQALAPYHMXZTJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-15-5-7-16(8-6-15)22(27)30-14-24-11-10-18-19(21(24)26)3-2-4-20(18)31(28,29)25-12-9-17(23)13-25/h2-8,10-11,17H,9,12-14,23H2,1H3/t17-/m0/s1.
What are the key properties of [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate?
[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate has a molecular weight of 441.51 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 155425307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).