5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-hydroxypyran-2-one

C24H31N3O5S — CID 71709932

IUPAC5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-hydroxypyran-2-one
SMILESO=c1occ(CN2CCc3ccccc3C2)c(O)c1CN1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C24H31N3O5S/c28-23-20(14-26-7-5-18-3-1-2-4-19(18)13-26)16-32-24(29)22(23)15-25-8-10-27(11-9-25)21-6-12-33(30,31)17-21/h1-4,16,21,28H,5-15,17H2
InChIKeyAZUUPOIRXYPGCV-UHFFFAOYSA-N
MW473.60 g/mol
LogP1.21
Rot. Bonds5

About 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-hydroxypyran-2-one

5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-hydroxypyran-2-one (PubChem CID 71709932) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-hydroxypyran-2-one.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-hydroxypyran-2-one
PubChem CID71709932
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Name5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-hydroxypyran-2-one
SMILESO=c1occ(CN2CCc3ccccc3C2)c(O)c1CN1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C24H31N3O5S/c28-23-20(14-26-7-5-18-3-1-2-4-19(18)13-26)16-32-24(29)22(23)15-25-8-10-27(11-9-25)21-6-12-33(30,31)17-21/h1-4,16,21,28H,5-15,17H2
InChIKeyAZUUPOIRXYPGCV-UHFFFAOYSA-N
XLogP1.21
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-hydroxypyran-2-one?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-hydroxypyran-2-one (CID 71709932) is 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-hydroxypyran-2-one.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-hydroxypyran-2-one?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-hydroxypyran-2-one is O=c1occ(CN2CCc3ccccc3C2)c(O)c1CN1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-hydroxypyran-2-one?
The InChIKey is AZUUPOIRXYPGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c28-23-20(14-26-7-5-18-3-1-2-4-19(18)13-26)16-32-24(29)22(23)15-25-8-10-27(11-9-25)21-6-12-33(30,31)17-21/h1-4,16,21,28H,5-15,17H2.
What are the key properties of 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-hydroxypyran-2-one?
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-hydroxypyran-2-one has a molecular weight of 473.60 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-hydroxypyran-2-one is sourced from PubChem (CID 71709932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).