7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-isoquinolin-1-one

C24H27N3O2S — CID 11978818

IUPAC7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(OCCCN3CCN(c4cccc5sccc45)CC3)cc21
InChIInChI=1S/C24H27N3O2S/c28-24-21-17-19(6-5-18(21)7-9-25-24)29-15-2-10-26-11-13-27(14-12-26)22-3-1-4-23-20(22)8-16-30-23/h1,3-6,8,16-17H,2,7,9-15H2,(H,25,28)
InChIKeyZCVYWZZKFYUXJC-UHFFFAOYSA-N
MW421.57 g/mol
LogP3.78
Rot. Bonds6

About 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-isoquinolin-1-one

7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 11978818) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID11978818
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(OCCCN3CCN(c4cccc5sccc45)CC3)cc21
InChIInChI=1S/C24H27N3O2S/c28-24-21-17-19(6-5-18(21)7-9-25-24)29-15-2-10-26-11-13-27(14-12-26)22-3-1-4-23-20(22)8-16-30-23/h1,3-6,8,16-17H,2,7,9-15H2,(H,25,28)
InChIKeyZCVYWZZKFYUXJC-UHFFFAOYSA-N
XLogP3.78
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.78
H-Bond Donors ≤ 51
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 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-isoquinolin-1-one (CID 11978818) is 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2ccc(OCCCN3CCN(c4cccc5sccc45)CC3)cc21.
What is the InChIKey of 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is ZCVYWZZKFYUXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c28-24-21-17-19(6-5-18(21)7-9-25-24)29-15-2-10-26-11-13-27(14-12-26)22-3-1-4-23-20(22)8-16-30-23/h1,3-6,8,16-17H,2,7,9-15H2,(H,25,28).
What are the key properties of 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-isoquinolin-1-one?
7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 421.57 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 11978818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).