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

C29H33N3O3 — CID 71829680

IUPAC5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]pyran-2-one
SMILESO=c1occ(CN2CCc3ccccc3C2)c(O)c1CN1CCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C29H33N3O3/c33-28-26(20-32-14-12-24-10-4-5-11-25(24)19-32)22-35-29(34)27(28)21-31-17-15-30(16-18-31)13-6-9-23-7-2-1-3-8-23/h1-11,22,33H,12-21H2
InChIKeyAQZOYRVJBGWSTA-UHFFFAOYSA-N
MW471.60 g/mol
LogP3.73
Rot. Bonds7

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

5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]pyran-2-one (PubChem CID 71829680) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]pyran-2-one.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]pyran-2-one
PubChem CID71829680
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]pyran-2-one
SMILESO=c1occ(CN2CCc3ccccc3C2)c(O)c1CN1CCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C29H33N3O3/c33-28-26(20-32-14-12-24-10-4-5-11-25(24)19-32)22-35-29(34)27(28)21-31-17-15-30(16-18-31)13-6-9-23-7-2-1-3-8-23/h1-11,22,33H,12-21H2
InChIKeyAQZOYRVJBGWSTA-UHFFFAOYSA-N
XLogP3.73
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]pyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-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)-3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-hydroxypyran-2-one
CID 71709932
2-(3-phenylprop-2-enyl)-3,4-dihydro-1H-isoquinoline
CID 4021995
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
1-[(2,3-dichlorophenyl)methyl]-4-[(Z)-3-phenylprop-2-enyl]piperazine
CID 92904353
6-hydroxy-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]chromen-2-one
CID 2036508
5-(azepan-1-ylmethyl)-4-hydroxy-3-(morpholin-4-ylmethyl)pyran-2-one
CID 71701165
1-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]naphthalen-2-ol
CID 2213235
1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid
CID 171151283

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]pyran-2-one?
The IUPAC name of 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) is 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]pyran-2-one.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]pyran-2-one?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]pyran-2-one is O=c1occ(CN2CCc3ccccc3C2)c(O)c1CN1CCN(CC=Cc2ccccc2)CC1.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]pyran-2-one?
The InChIKey is AQZOYRVJBGWSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c33-28-26(20-32-14-12-24-10-4-5-11-25(24)19-32)22-35-29(34)27(28)21-31-17-15-30(16-18-31)13-6-9-23-7-2-1-3-8-23/h1-11,22,33H,12-21H2.
What are the key properties of 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]pyran-2-one?
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]pyran-2-one has a molecular weight of 471.60 g/mol, XLogP of 3.73, 7 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-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]pyran-2-one is sourced from PubChem (CID 71829680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).