7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methylisoquinolin-1-one

C25H27N3O2S — CID 11978940

IUPAC7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methylisoquinolin-1-one
SMILESCn1ccc2ccc(OCCCN3CCN(c4cccc5sccc45)CC3)cc2c1=O
InChIInChI=1S/C25H27N3O2S/c1-26-11-8-19-6-7-20(18-22(19)25(26)29)30-16-3-10-27-12-14-28(15-13-27)23-4-2-5-24-21(23)9-17-31-24/h2,4-9,11,17-18H,3,10,12-16H2,1H3
InChIKeyCVMRJJLVIWWJTQ-UHFFFAOYSA-N
MW433.58 g/mol
LogP4.34
Rot. Bonds6

About 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methylisoquinolin-1-one

7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methylisoquinolin-1-one (PubChem CID 11978940) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methylisoquinolin-1-one
PubChem CID11978940
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methylisoquinolin-1-one
SMILESCn1ccc2ccc(OCCCN3CCN(c4cccc5sccc45)CC3)cc2c1=O
InChIInChI=1S/C25H27N3O2S/c1-26-11-8-19-6-7-20(18-22(19)25(26)29)30-16-3-10-27-12-14-28(15-13-27)23-4-2-5-24-21(23)9-17-31-24/h2,4-9,11,17-18H,3,10,12-16H2,1H3
InChIKeyCVMRJJLVIWWJTQ-UHFFFAOYSA-N
XLogP4.34
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methylisoquinolin-1-one with MolForge

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Related Compounds

Brexpiprazole
CID 11978813
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]-2-methyl-3,4-dihydro-2H-isoquinolin-1-one
CID 11978937
1-[7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 122172694
(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
3-[4-(4-Benzo[b]thien-4-yl-1-piperazinyl)butoxy]-N-methylbenzamide
CID 127049866
1-(1-Benzothien-3-ylcarbonyl)-4-(4-methoxyphenyl)piperazine
CID 1294110
N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-1-benzothiophene-2-carboxamide
CID 118063665
7-[4-[4-(1-Benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-methyl-3,4-dihydroquinolin-2-one
CID 11978816
6-[3-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11978817

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methylisoquinolin-1-one?
The IUPAC name of 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methylisoquinolin-1-one (CID 11978940) is 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methylisoquinolin-1-one.
What is the SMILES notation for 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methylisoquinolin-1-one?
The canonical SMILES for 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methylisoquinolin-1-one is Cn1ccc2ccc(OCCCN3CCN(c4cccc5sccc45)CC3)cc2c1=O.
What is the InChIKey of 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methylisoquinolin-1-one?
The InChIKey is CVMRJJLVIWWJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-26-11-8-19-6-7-20(18-22(19)25(26)29)30-16-3-10-27-12-14-28(15-13-27)23-4-2-5-24-21(23)9-17-31-24/h2,4-9,11,17-18H,3,10,12-16H2,1H3.
What are the key properties of 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methylisoquinolin-1-one?
7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methylisoquinolin-1-one has a molecular weight of 433.58 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methylisoquinolin-1-one is sourced from PubChem (CID 11978940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).