2-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one

C26H31N3OS — CID 66884834

IUPAC2-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1CCCCCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C26H31N3OS/c30-26-22-8-3-2-7-21(22)11-15-29(26)14-5-1-4-13-27-16-18-28(19-17-27)24-9-6-10-25-23(24)12-20-31-25/h2-3,6-10,12,20H,1,4-5,11,13-19H2
InChIKeyGNAVDNPHMGSLMD-UHFFFAOYSA-N
MW433.62 g/mol
LogP4.89
Rot. Bonds7

About 2-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one

2-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 66884834) has the molecular formula C26H31N3OS and a molecular weight of 433.62 g/mol. Its IUPAC name is 2-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one
PubChem CID66884834
Molecular FormulaC26H31N3OS
Molecular Weight433.62 g/mol
Exact Mass433.22
IUPAC Name2-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1CCCCCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C26H31N3OS/c30-26-22-8-3-2-7-21(22)11-15-29(26)14-5-1-4-13-27-16-18-28(19-17-27)24-9-6-10-25-23(24)12-20-31-25/h2-3,6-10,12,20H,1,4-5,11,13-19H2
InChIKeyGNAVDNPHMGSLMD-UHFFFAOYSA-N
XLogP4.89
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.62
LogP ≤ 54.89
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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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one (CID 66884834) is 2-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one is O=C1c2ccccc2CCN1CCCCCN1CCN(c2cccc3sccc23)CC1.
What is the InChIKey of 2-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is GNAVDNPHMGSLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3OS/c30-26-22-8-3-2-7-21(22)11-15-29(26)14-5-1-4-13-27-16-18-28(19-17-27)24-9-6-10-25-23(24)12-20-31-25/h2-3,6-10,12,20H,1,4-5,11,13-19H2.
What are the key properties of 2-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one?
2-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 433.62 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 66884834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).