7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-methyl-3,4-dihydroisoquinolin-1-one

C26H31N3O2S — CID 11978937

IUPAC7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2C1=O
InChIInChI=1S/C26H31N3O2S/c1-27-12-9-20-7-8-21(19-23(20)26(27)30)31-17-3-2-11-28-13-15-29(16-14-28)24-5-4-6-25-22(24)10-18-32-25/h4-8,10,18-19H,2-3,9,11-17H2,1H3
InChIKeyIIQHIUSOYHIMSR-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.51
Rot. Bonds7

About 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-methyl-3,4-dihydroisoquinolin-1-one

7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 11978937) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID11978937
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Name7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2C1=O
InChIInChI=1S/C26H31N3O2S/c1-27-12-9-20-7-8-21(19-23(20)26(27)30)31-17-3-2-11-28-13-15-29(16-14-28)24-5-4-6-25-22(24)10-18-32-25/h4-8,10,18-19H,2-3,9,11-17H2,1H3
InChIKeyIIQHIUSOYHIMSR-UHFFFAOYSA-N
XLogP4.51
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-methyl-3,4-dihydroisoquinolin-1-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

N-(2-(4-(7-Methoxy-1-naphthalenyl)-1-piperazinyl)ethyl)-2-thiophenecarboxamide
CID 131907
7-[3-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)propoxy]-2-methyl-3,4-dihydro-2H-isoquinolin-1-one
CID 11978936
7-[4-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11857245
7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11978815
7-[3-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)propoxy]-2-methyl-2H-isoquinolin-1-one
CID 11978940
7-[(E)-4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]but-2-enoxy]-3,4-dihydro-1H-quinolin-2-one
CID 24968726
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4-methyl-3,4-dihydro-1H-quinolin-2-one
CID 66885300
7-[4-[4-(1-benzothiophen-4-yl)-2-methylpiperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 122172690
1-[7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 122172694
5-[3-(Dimethylamino)propyl]-9-methoxy-[1]benzothiolo[2,3-c]quinolin-6-one
CID 10428987
(9-methyl-4H-thieno[3,2-c]chromen-2-yl)-(4-phenylpiperazin-1-yl)methanone
CID 16010359
5-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide
CID 127048539

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-methyl-3,4-dihydroisoquinolin-1-one (CID 11978937) is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-methyl-3,4-dihydroisoquinolin-1-one is CN1CCc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2C1=O.
What is the InChIKey of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is IIQHIUSOYHIMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-27-12-9-20-7-8-21(19-23(20)26(27)30)31-17-3-2-11-28-13-15-29(16-14-28)24-5-4-6-25-22(24)10-18-32-25/h4-8,10,18-19H,2-3,9,11-17H2,1H3.
What are the key properties of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-methyl-3,4-dihydroisoquinolin-1-one?
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 449.62 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 11978937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).