3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one

C25H29N3O2S — CID 86643441

IUPAC3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCN1C(=O)c2ccccc2CC1OCCCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C25H29N3O2S/c1-26-24(18-19-6-2-3-7-20(19)25(26)29)30-16-5-11-27-12-14-28(15-13-27)22-8-4-9-23-21(22)10-17-31-23/h2-4,6-10,17,24H,5,11-16,18H2,1H3
InChIKeyHXKAXCFMJLZJEL-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.08
Rot. Bonds6

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

3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 86643441) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID86643441
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCN1C(=O)c2ccccc2CC1OCCCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C25H29N3O2S/c1-26-24(18-19-6-2-3-7-20(19)25(26)29)30-16-5-11-27-12-14-28(15-13-27)22-8-4-9-23-21(22)10-17-31-23/h2-4,6-10,17,24H,5,11-16,18H2,1H3
InChIKeyHXKAXCFMJLZJEL-UHFFFAOYSA-N
XLogP4.08
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.08
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]-2-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one (CID 86643441) is 3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one is CN1C(=O)c2ccccc2CC1OCCCN1CCN(c2cccc3sccc23)CC1.
What is the InChIKey of 3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is HXKAXCFMJLZJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-26-24(18-19-6-2-3-7-20(19)25(26)29)30-16-5-11-27-12-14-28(15-13-27)22-8-4-9-23-21(22)10-17-31-23/h2-4,6-10,17,24H,5,11-16,18H2,1H3.
What are the key properties of 3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one?
3-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 435.59 g/mol, XLogP of 4.08, 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]-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 86643441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).