2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one

C28H33N3O2S — CID 46893146

IUPAC2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccccc1N1CCN(CCCCN2CCc3cc(-c4cccs4)ccc3C2=O)CC1
InChIInChI=1S/C28H33N3O2S/c1-33-26-8-3-2-7-25(26)30-18-16-29(17-19-30)13-4-5-14-31-15-12-22-21-23(27-9-6-20-34-27)10-11-24(22)28(31)32/h2-3,6-11,20-21H,4-5,12-19H2,1H3
InChIKeyAMJCGARHMZJBKQ-UHFFFAOYSA-N
MW475.66 g/mol
LogP5.02
Rot. Bonds8

About 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one

2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 46893146) has the molecular formula C28H33N3O2S and a molecular weight of 475.66 g/mol. Its IUPAC name is 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
PubChem CID46893146
Molecular FormulaC28H33N3O2S
Molecular Weight475.66 g/mol
Exact Mass475.23
IUPAC Name2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccccc1N1CCN(CCCCN2CCc3cc(-c4cccs4)ccc3C2=O)CC1
InChIInChI=1S/C28H33N3O2S/c1-33-26-8-3-2-7-25(26)30-18-16-29(17-19-30)13-4-5-14-31-15-12-22-21-23(27-9-6-20-34-27)10-11-24(22)28(31)32/h2-3,6-11,20-21H,4-5,12-19H2,1H3
InChIKeyAMJCGARHMZJBKQ-UHFFFAOYSA-N
XLogP5.02
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.66
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(4-methylpiperazin-1-yl)butoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
CID 11490514
4-(Thiophen-3-yl)-N-(4-(4-(2-(2-fluoroethoxy)phenyl)piperazin-1-yl)butyl)benzamide oxalic acid salt
CID 51353989
3,4-Dihydro-2-[4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl]-6-phenylisoquinolin-1(2H)-one
CID 54580905
3,4-Dihydro-6-(2-furyl)-2-[4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl]isoquinolin-1(2H)-one
CID 54580906
2-[4-(4-(2-Methoxyphenyl)piperazin-1-yl)butyl]-2,3,4,5-tetrahydro-7-(2-thienyl)benzo[c]azepin-1-one
CID 54581964
6-Ethynyl-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one
CID 54583898
N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 71659909
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 155560516
6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one
CID 10473483
5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one
CID 10809188
(5,6-Dihydro-4H-cyclopenta[b]thiophen-2-yl)(4-(2-methoxyphenyl)piperazin-1-yl)methanone
CID 2566372
1-Benzo[b]thiophen-3-yl-3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propan-1-one
CID 9842861

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (CID 46893146) is 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4cccs4)ccc3C2=O)CC1.
What is the InChIKey of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The InChIKey is AMJCGARHMZJBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2S/c1-33-26-8-3-2-7-25(26)30-18-16-29(17-19-30)13-4-5-14-31-15-12-22-21-23(27-9-6-20-34-27)10-11-24(22)28(31)32/h2-3,6-11,20-21H,4-5,12-19H2,1H3.
What are the key properties of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 475.66 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 46893146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).