[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,4-dimethylbenzoate

C23H25N3O5S — CID 155425042

IUPAC[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCn2ccc3c(S(=O)(=O)N4CC[C@@H](N)C4)cccc3c2=O)c(C)c1
InChIInChI=1S/C23H25N3O5S/c1-15-6-7-18(16(2)12-15)23(28)31-14-25-10-9-19-20(22(25)27)4-3-5-21(19)32(29,30)26-11-8-17(24)13-26/h3-7,9-10,12,17H,8,11,13-14,24H2,1-2H3/t17-/m1/s1
InChIKeyXQLBUUVCSBIZNZ-QGZVFWFLSA-N
MW455.54 g/mol
LogP2.15
Rot. Bonds5

About [5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,4-dimethylbenzoate

[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,4-dimethylbenzoate (PubChem CID 155425042) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is [5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,4-dimethylbenzoate
PubChem CID155425042
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCn2ccc3c(S(=O)(=O)N4CC[C@@H](N)C4)cccc3c2=O)c(C)c1
InChIInChI=1S/C23H25N3O5S/c1-15-6-7-18(16(2)12-15)23(28)31-14-25-10-9-19-20(22(25)27)4-3-5-21(19)32(29,30)26-11-8-17(24)13-26/h3-7,9-10,12,17H,8,11,13-14,24H2,1-2H3/t17-/m1/s1
InChIKeyXQLBUUVCSBIZNZ-QGZVFWFLSA-N
XLogP2.15
TPSA111.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,4-dimethylbenzoate with MolForge

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Related Compounds

[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 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-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 1-benzofuran-5-carboxylate
CID 155425282
[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
[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate
CID 155425067
1-(3-methylphenyl)sulfonylpyrrolidin-3-amine
CID 62069516
[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-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,4-dimethylbenzoate?
The IUPAC name of [5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,4-dimethylbenzoate (CID 155425042) is [5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,4-dimethylbenzoate.
What is the SMILES notation for [5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,4-dimethylbenzoate?
The canonical SMILES for [5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,4-dimethylbenzoate is Cc1ccc(C(=O)OCn2ccc3c(S(=O)(=O)N4CC[C@@H](N)C4)cccc3c2=O)c(C)c1.
What is the InChIKey of [5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,4-dimethylbenzoate?
The InChIKey is XQLBUUVCSBIZNZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-15-6-7-18(16(2)12-15)23(28)31-14-25-10-9-19-20(22(25)27)4-3-5-21(19)32(29,30)26-11-8-17(24)13-26/h3-7,9-10,12,17H,8,11,13-14,24H2,1-2H3/t17-/m1/s1.
What are the key properties of [5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,4-dimethylbenzoate?
[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,4-dimethylbenzoate has a molecular weight of 455.54 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,4-dimethylbenzoate is sourced from PubChem (CID 155425042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).