7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-6-(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one

C25H29N3O3S — CID 122172706

IUPAC7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-6-(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(CO)c(OCCCN3CCN(c4cccc5sccc45)CC3)cc2N1
InChIInChI=1S/C25H29N3O3S/c29-17-19-15-18-5-6-25(30)26-21(18)16-23(19)31-13-2-8-27-9-11-28(12-10-27)22-3-1-4-24-20(22)7-14-32-24/h1,3-4,7,14-16,29H,2,5-6,8-13,17H2,(H,26,30)
InChIKeyKVJMESRMJOEXDV-UHFFFAOYSA-N
MW451.59 g/mol
LogP3.87
Rot. Bonds7

About 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-6-(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one

7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-6-(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one (PubChem CID 122172706) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-6-(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-6-(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one
PubChem CID122172706
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-6-(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(CO)c(OCCCN3CCN(c4cccc5sccc45)CC3)cc2N1
InChIInChI=1S/C25H29N3O3S/c29-17-19-15-18-5-6-25(30)26-21(18)16-23(19)31-13-2-8-27-9-11-28(12-10-27)22-3-1-4-24-20(22)7-14-32-24/h1,3-4,7,14-16,29H,2,5-6,8-13,17H2,(H,26,30)
InChIKeyKVJMESRMJOEXDV-UHFFFAOYSA-N
XLogP3.87
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Brexpiprazole
CID 11978813
7-[4-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11857245
7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11978815
7-[(E)-4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]but-2-enoxy]-3,4-dihydro-1H-quinolin-2-one
CID 24968726
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4-methyl-3,4-dihydro-1H-quinolin-2-one
CID 66885300
7-[4-[4-(1-benzothiophen-4-yl)-2-methylpiperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 122172690
8-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-5-hydroxy-3,4-dihydro-1H-quinolin-2-one
CID 122172713
7-[4-[4-(1-Benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-methyl-3,4-dihydroquinolin-2-one
CID 11978816
6-[3-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11978817
7-[(Z)-4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]but-2-enoxy]-3,4-dihydro-1H-quinolin-2-one
CID 24968724
7-[4-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)-3-methylbutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 24968725
7-{2-[2-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)ethoxy]ethoxy}-3,4-dihydro-1H-quinolin-2-one
CID 66885287

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-6-(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-6-(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one (CID 122172706) is 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-6-(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-6-(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-6-(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(CO)c(OCCCN3CCN(c4cccc5sccc45)CC3)cc2N1.
What is the InChIKey of 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-6-(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is KVJMESRMJOEXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c29-17-19-15-18-5-6-25(30)26-21(18)16-23(19)31-13-2-8-27-9-11-28(12-10-27)22-3-1-4-24-20(22)7-14-32-24/h1,3-4,7,14-16,29H,2,5-6,8-13,17H2,(H,26,30).
What are the key properties of 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-6-(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one?
7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-6-(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 451.59 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-6-(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 122172706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).