[5-(4-aminopiperidin-1-yl)sulfanyl-4-methyl-1-oxoisoquinolin-2-yl]methyl benzoate

C23H25N3O3S — CID 167037736

IUPAC[5-(4-aminopiperidin-1-yl)sulfanyl-4-methyl-1-oxoisoquinolin-2-yl]methyl benzoate
SMILESCc1cn(COC(=O)c2ccccc2)c(=O)c2cccc(SN3CCC(N)CC3)c12
InChIInChI=1S/C23H25N3O3S/c1-16-14-25(15-29-23(28)17-6-3-2-4-7-17)22(27)19-8-5-9-20(21(16)19)30-26-12-10-18(24)11-13-26/h2-9,14,18H,10-13,15,24H2,1H3
InChIKeyAILBMLWZVGGRQU-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.55
Rot. Bonds5

About [5-(4-aminopiperidin-1-yl)sulfanyl-4-methyl-1-oxoisoquinolin-2-yl]methyl benzoate

[5-(4-aminopiperidin-1-yl)sulfanyl-4-methyl-1-oxoisoquinolin-2-yl]methyl benzoate (PubChem CID 167037736) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is [5-(4-aminopiperidin-1-yl)sulfanyl-4-methyl-1-oxoisoquinolin-2-yl]methyl benzoate.

Molecular Properties

Compound Name[5-(4-aminopiperidin-1-yl)sulfanyl-4-methyl-1-oxoisoquinolin-2-yl]methyl benzoate
PubChem CID167037736
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name[5-(4-aminopiperidin-1-yl)sulfanyl-4-methyl-1-oxoisoquinolin-2-yl]methyl benzoate
SMILESCc1cn(COC(=O)c2ccccc2)c(=O)c2cccc(SN3CCC(N)CC3)c12
InChIInChI=1S/C23H25N3O3S/c1-16-14-25(15-29-23(28)17-6-3-2-4-7-17)22(27)19-8-5-9-20(21(16)19)30-26-12-10-18(24)11-13-26/h2-9,14,18H,10-13,15,24H2,1H3
InChIKeyAILBMLWZVGGRQU-UHFFFAOYSA-N
XLogP3.55
TPSA77.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(4-aminopiperidin-1-yl)sulfanyl-4-methyl-1-oxoisoquinolin-2-yl]methyl benzoate?
The IUPAC name of [5-(4-aminopiperidin-1-yl)sulfanyl-4-methyl-1-oxoisoquinolin-2-yl]methyl benzoate (CID 167037736) is [5-(4-aminopiperidin-1-yl)sulfanyl-4-methyl-1-oxoisoquinolin-2-yl]methyl benzoate.
What is the SMILES notation for [5-(4-aminopiperidin-1-yl)sulfanyl-4-methyl-1-oxoisoquinolin-2-yl]methyl benzoate?
The canonical SMILES for [5-(4-aminopiperidin-1-yl)sulfanyl-4-methyl-1-oxoisoquinolin-2-yl]methyl benzoate is Cc1cn(COC(=O)c2ccccc2)c(=O)c2cccc(SN3CCC(N)CC3)c12.
What is the InChIKey of [5-(4-aminopiperidin-1-yl)sulfanyl-4-methyl-1-oxoisoquinolin-2-yl]methyl benzoate?
The InChIKey is AILBMLWZVGGRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-16-14-25(15-29-23(28)17-6-3-2-4-7-17)22(27)19-8-5-9-20(21(16)19)30-26-12-10-18(24)11-13-26/h2-9,14,18H,10-13,15,24H2,1H3.
What are the key properties of [5-(4-aminopiperidin-1-yl)sulfanyl-4-methyl-1-oxoisoquinolin-2-yl]methyl benzoate?
[5-(4-aminopiperidin-1-yl)sulfanyl-4-methyl-1-oxoisoquinolin-2-yl]methyl benzoate has a molecular weight of 423.54 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-aminopiperidin-1-yl)sulfanyl-4-methyl-1-oxoisoquinolin-2-yl]methyl benzoate is sourced from PubChem (CID 167037736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).