[5-[[(7R)-7-amino-4-azaspiro[2.4]heptan-4-yl]sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate

C24H25N3O5S — CID 155425064

IUPAC[5-[[(7R)-7-amino-4-azaspiro[2.4]heptan-4-yl]sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCn2ccc3c(S(=O)(=O)N4CC[C@@H](N)C45CC5)cccc3c2=O)cc1
InChIInChI=1S/C24H25N3O5S/c1-16-5-7-17(8-6-16)23(29)32-15-26-13-9-18-19(22(26)28)3-2-4-20(18)33(30,31)27-14-10-21(25)24(27)11-12-24/h2-9,13,21H,10-12,14-15,25H2,1H3/t21-/m1/s1
InChIKeyLMVSMFLJAZGNBK-OAQYLSRUSA-N
MW467.55 g/mol
LogP2.38
Rot. Bonds5

About [5-[[(7R)-7-amino-4-azaspiro[2.4]heptan-4-yl]sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate

[5-[[(7R)-7-amino-4-azaspiro[2.4]heptan-4-yl]sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate (PubChem CID 155425064) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is [5-[[(7R)-7-amino-4-azaspiro[2.4]heptan-4-yl]sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[5-[[(7R)-7-amino-4-azaspiro[2.4]heptan-4-yl]sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate
PubChem CID155425064
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Name[5-[[(7R)-7-amino-4-azaspiro[2.4]heptan-4-yl]sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCn2ccc3c(S(=O)(=O)N4CC[C@@H](N)C45CC5)cccc3c2=O)cc1
InChIInChI=1S/C24H25N3O5S/c1-16-5-7-17(8-6-16)23(29)32-15-26-13-9-18-19(22(26)28)3-2-4-20(18)33(30,31)27-14-10-21(25)24(27)11-12-24/h2-9,13,21H,10-12,14-15,25H2,1H3/t21-/m1/s1
InChIKeyLMVSMFLJAZGNBK-OAQYLSRUSA-N
XLogP2.38
TPSA111.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[[(7R)-7-amino-4-azaspiro[2.4]heptan-4-yl]sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [5-[[(7R)-7-amino-4-azaspiro[2.4]heptan-4-yl]sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate (CID 155425064) is [5-[[(7R)-7-amino-4-azaspiro[2.4]heptan-4-yl]sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [5-[[(7R)-7-amino-4-azaspiro[2.4]heptan-4-yl]sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [5-[[(7R)-7-amino-4-azaspiro[2.4]heptan-4-yl]sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OCn2ccc3c(S(=O)(=O)N4CC[C@@H](N)C45CC5)cccc3c2=O)cc1.
What is the InChIKey of [5-[[(7R)-7-amino-4-azaspiro[2.4]heptan-4-yl]sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate?
The InChIKey is LMVSMFLJAZGNBK-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-16-5-7-17(8-6-16)23(29)32-15-26-13-9-18-19(22(26)28)3-2-4-20(18)33(30,31)27-14-10-21(25)24(27)11-12-24/h2-9,13,21H,10-12,14-15,25H2,1H3/t21-/m1/s1.
What are the key properties of [5-[[(7R)-7-amino-4-azaspiro[2.4]heptan-4-yl]sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate?
[5-[[(7R)-7-amino-4-azaspiro[2.4]heptan-4-yl]sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate has a molecular weight of 467.55 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(7R)-7-amino-4-azaspiro[2.4]heptan-4-yl]sulfonyl]-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 155425064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).