3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]isoquinoline

C24H25N3OS — CID 66884673

IUPAC3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]isoquinoline
SMILESc1ccc2cc(OCCCN3CCN(c4cccc5sccc45)CC3)ncc2c1
InChIInChI=1S/C24H25N3OS/c1-2-6-20-18-25-24(17-19(20)5-1)28-15-4-10-26-11-13-27(14-12-26)22-7-3-8-23-21(22)9-16-29-23/h1-3,5-9,16-18H,4,10-15H2
InChIKeyLSZZMMAOPWNHBL-UHFFFAOYSA-N
MW403.55 g/mol
LogP5.04
Rot. Bonds6

About 3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]isoquinoline

3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]isoquinoline (PubChem CID 66884673) has the molecular formula C24H25N3OS and a molecular weight of 403.55 g/mol. Its IUPAC name is 3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]isoquinoline.

Molecular Properties

Compound Name3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]isoquinoline
PubChem CID66884673
Molecular FormulaC24H25N3OS
Molecular Weight403.55 g/mol
Exact Mass403.17
IUPAC Name3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]isoquinoline
SMILESc1ccc2cc(OCCCN3CCN(c4cccc5sccc45)CC3)ncc2c1
InChIInChI=1S/C24H25N3OS/c1-2-6-20-18-25-24(17-19(20)5-1)28-15-4-10-26-11-13-27(14-12-26)22-7-3-8-23-21(22)9-16-29-23/h1-3,5-9,16-18H,4,10-15H2
InChIKeyLSZZMMAOPWNHBL-UHFFFAOYSA-N
XLogP5.04
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 55.04
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 3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]isoquinoline?
The IUPAC name of 3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]isoquinoline (CID 66884673) is 3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]isoquinoline.
What is the SMILES notation for 3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]isoquinoline?
The canonical SMILES for 3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]isoquinoline is c1ccc2cc(OCCCN3CCN(c4cccc5sccc45)CC3)ncc2c1.
What is the InChIKey of 3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]isoquinoline?
The InChIKey is LSZZMMAOPWNHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3OS/c1-2-6-20-18-25-24(17-19(20)5-1)28-15-4-10-26-11-13-27(14-12-26)22-7-3-8-23-21(22)9-16-29-23/h1-3,5-9,16-18H,4,10-15H2.
What are the key properties of 3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]isoquinoline?
3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]isoquinoline has a molecular weight of 403.55 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]isoquinoline is sourced from PubChem (CID 66884673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).