5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyran-2-one

C26H29N3O3 — CID 71708767

IUPAC5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyran-2-one
SMILESO=c1occ(CN2CCc3ccccc3C2)c(O)c1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H29N3O3/c30-25-22(17-28-11-10-20-6-4-5-7-21(20)16-28)19-32-26(31)24(25)18-27-12-14-29(15-13-27)23-8-2-1-3-9-23/h1-9,19,30H,10-18H2
InChIKeyFYAZXIBVZGINOA-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.23
Rot. Bonds5

About 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyran-2-one

5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyran-2-one (PubChem CID 71708767) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyran-2-one.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyran-2-one
PubChem CID71708767
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyran-2-one
SMILESO=c1occ(CN2CCc3ccccc3C2)c(O)c1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H29N3O3/c30-25-22(17-28-11-10-20-6-4-5-7-21(20)16-28)19-32-26(31)24(25)18-27-12-14-29(15-13-27)23-8-2-1-3-9-23/h1-9,19,30H,10-18H2
InChIKeyFYAZXIBVZGINOA-UHFFFAOYSA-N
XLogP3.23
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one
CID 71701859
3,5-bis(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one
CID 71754396
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-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-3-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyran-2-one
CID 98207289
3-(azepan-1-ylmethyl)-4-hydroxy-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyran-2-one
CID 71700964
5-(azepan-1-ylmethyl)-4-hydroxy-3-(morpholin-4-ylmethyl)pyran-2-one
CID 71701165
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
4-hydroxy-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-(piperidin-1-ylmethyl)pyran-2-one
CID 91639377
4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one
CID 54721006
6-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydro-1H-inden-5-ol
CID 2092624
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-5-(piperidin-1-ylmethyl)pyran-2-one
CID 71708631

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyran-2-one?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyran-2-one (CID 71708767) is 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyran-2-one.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyran-2-one?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyran-2-one is O=c1occ(CN2CCc3ccccc3C2)c(O)c1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyran-2-one?
The InChIKey is FYAZXIBVZGINOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c30-25-22(17-28-11-10-20-6-4-5-7-21(20)16-28)19-32-26(31)24(25)18-27-12-14-29(15-13-27)23-8-2-1-3-9-23/h1-9,19,30H,10-18H2.
What are the key properties of 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyran-2-one?
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyran-2-one has a molecular weight of 431.54 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyran-2-one is sourced from PubChem (CID 71708767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).