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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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).