3,5-bis(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one

C25H26N2O3 — CID 71754396

IUPAC3,5-bis(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one
SMILESO=c1occ(CN2CCc3ccccc3C2)c(O)c1CN1CCc2ccccc2C1
InChIInChI=1S/C25H26N2O3/c28-24-22(15-26-11-9-18-5-1-3-7-20(18)13-26)17-30-25(29)23(24)16-27-12-10-19-6-2-4-8-21(19)14-27/h1-8,17,28H,9-16H2
InChIKeyBRNYHMUNARIREN-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.46
Rot. Bonds4

About 3,5-bis(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one

3,5-bis(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one (PubChem CID 71754396) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 3,5-bis(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one.

Molecular Properties

Compound Name3,5-bis(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one
PubChem CID71754396
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name3,5-bis(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one
SMILESO=c1occ(CN2CCc3ccccc3C2)c(O)c1CN1CCc2ccccc2C1
InChIInChI=1S/C25H26N2O3/c28-24-22(15-26-11-9-18-5-1-3-7-20(18)13-26)17-30-25(29)23(24)16-27-12-10-19-6-2-4-8-21(19)14-27/h1-8,17,28H,9-16H2
InChIKeyBRNYHMUNARIREN-UHFFFAOYSA-N
XLogP3.46
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyran-2-one
CID 71708767
5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one
CID 71701859
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]pyran-2-one
CID 71829680
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
5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-hydroxy-3-[(3-phenylpyrrolidin-1-yl)methyl]pyran-2-one
CID 71704425
5-(azepan-1-ylmethyl)-4-hydroxy-3-(morpholin-4-ylmethyl)pyran-2-one
CID 71701165
4-hydroxy-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-(piperidin-1-ylmethyl)pyran-2-one
CID 91639377
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dimethylphenol
CID 45486668
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,6-dimethylphenol
CID 71944660
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-5-(piperidin-1-ylmethyl)pyran-2-one
CID 71708631
3-(azepan-1-ylmethyl)-4-hydroxy-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyran-2-one
CID 71700964
2-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol
CID 115903994

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one?
The IUPAC name of 3,5-bis(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one (CID 71754396) is 3,5-bis(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one.
What is the SMILES notation for 3,5-bis(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one?
The canonical SMILES for 3,5-bis(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one is O=c1occ(CN2CCc3ccccc3C2)c(O)c1CN1CCc2ccccc2C1.
What is the InChIKey of 3,5-bis(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one?
The InChIKey is BRNYHMUNARIREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c28-24-22(15-26-11-9-18-5-1-3-7-20(18)13-26)17-30-25(29)23(24)16-27-12-10-19-6-2-4-8-21(19)14-27/h1-8,17,28H,9-16H2.
What are the key properties of 3,5-bis(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one?
3,5-bis(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one has a molecular weight of 402.49 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one is sourced from PubChem (CID 71754396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).