2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline

C25H31N3S — CID 69468370

IUPAC2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline
SMILESc1ccc2c(c1)CCN(CCCCN1CCN(c3cccc4sccc34)CC1)C2
InChIInChI=1S/C25H31N3S/c1-2-7-22-20-27(14-10-21(22)6-1)13-4-3-12-26-15-17-28(18-16-26)24-8-5-9-25-23(24)11-19-29-25/h1-2,5-9,11,19H,3-4,10,12-18,20H2
InChIKeyDGMRZLBQANFHFI-UHFFFAOYSA-N
MW405.61 g/mol
LogP4.86
Rot. Bonds6

About 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline

2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 69468370) has the molecular formula C25H31N3S and a molecular weight of 405.61 g/mol. Its IUPAC name is 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline
PubChem CID69468370
Molecular FormulaC25H31N3S
Molecular Weight405.61 g/mol
Exact Mass405.22
IUPAC Name2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline
SMILESc1ccc2c(c1)CCN(CCCCN1CCN(c3cccc4sccc34)CC1)C2
InChIInChI=1S/C25H31N3S/c1-2-7-22-20-27(14-10-21(22)6-1)13-4-3-12-26-15-17-28(18-16-26)24-8-5-9-25-23(24)11-19-29-25/h1-2,5-9,11,19H,3-4,10,12-18,20H2
InChIKeyDGMRZLBQANFHFI-UHFFFAOYSA-N
XLogP4.86
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.61
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one
CID 66884891
2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethanamine
CID 91076986
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]azepan-2-one
CID 24880921
(4aS)-2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione
CID 177078543
3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 86643441
2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-2-azaspiro[4.4]nonan-1-one
CID 90793426
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
N-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-N-ethyl-2-sulfanylacetamide
CID 87693852
4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]cyclohexane-1-carboxylic acid
CID 57499606
8-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 146190417
4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-amine
CID 156734238
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline
CID 66884214

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline (CID 69468370) is 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline is c1ccc2c(c1)CCN(CCCCN1CCN(c3cccc4sccc34)CC1)C2.
What is the InChIKey of 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is DGMRZLBQANFHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3S/c1-2-7-22-20-27(14-10-21(22)6-1)13-4-3-12-26-15-17-28(18-16-26)24-8-5-9-25-23(24)11-19-29-25/h1-2,5-9,11,19H,3-4,10,12-18,20H2.
What are the key properties of 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline?
2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 405.61 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 69468370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).