7-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

C26H37N3OS — CID 138374785

IUPAC7-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C1CCC2CCC(CCCCCN3CCN(c4cccc5sccc45)CC3)CC2N1
InChIInChI=1S/C26H37N3OS/c30-26-11-10-21-9-8-20(19-23(21)27-26)5-2-1-3-13-28-14-16-29(17-15-28)24-6-4-7-25-22(24)12-18-31-25/h4,6-7,12,18,20-21,23H,1-3,5,8-11,13-17,19H2,(H,27,30)
InChIKeyUACYYIKTDNGFFM-UHFFFAOYSA-N
MW439.67 g/mol
LogP5.28
Rot. Bonds7

About 7-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

7-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (PubChem CID 138374785) has the molecular formula C26H37N3OS and a molecular weight of 439.67 g/mol. Its IUPAC name is 7-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
PubChem CID138374785
Molecular FormulaC26H37N3OS
Molecular Weight439.67 g/mol
Exact Mass439.27
IUPAC Name7-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C1CCC2CCC(CCCCCN3CCN(c4cccc5sccc45)CC3)CC2N1
InChIInChI=1S/C26H37N3OS/c30-26-11-10-21-9-8-20(19-23(21)27-26)5-2-1-3-13-28-14-16-29(17-15-28)24-6-4-7-25-22(24)12-18-31-25/h4,6-7,12,18,20-21,23H,1-3,5,8-11,13-17,19H2,(H,27,30)
InChIKeyUACYYIKTDNGFFM-UHFFFAOYSA-N
XLogP5.28
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.67
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one with MolForge

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Related Compounds

6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-8-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 122172709
(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
4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]cyclohexane-1-carboxylic acid
CID 57499606
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3-(4-iodobutyl)pyrrolidin-2-one;hydrochloride
CID 69099246
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]azepan-2-one
CID 24880921
2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline
CID 69468370
3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,1-dimethylurea
CID 156734219
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one
CID 66884891
7-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-1H-quinolin-2-one
CID 126682543
2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethanamine
CID 91076986
4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-amine
CID 156734238
8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 134148608

Frequently Asked Questions

What is the IUPAC name of 7-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The IUPAC name of 7-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (CID 138374785) is 7-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The canonical SMILES for 7-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is O=C1CCC2CCC(CCCCCN3CCN(c4cccc5sccc45)CC3)CC2N1.
What is the InChIKey of 7-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The InChIKey is UACYYIKTDNGFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3OS/c30-26-11-10-21-9-8-20(19-23(21)27-26)5-2-1-3-13-28-14-16-29(17-15-28)24-6-4-7-25-22(24)12-18-31-25/h4,6-7,12,18,20-21,23H,1-3,5,8-11,13-17,19H2,(H,27,30).
What are the key properties of 7-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
7-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one has a molecular weight of 439.67 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is sourced from PubChem (CID 138374785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).