6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one;6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline;hydrochloride

C48H57ClN6O3S2 — CID 159964870

IUPAC6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one;6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline;hydrochloride
SMILESCl.O=C1CCc2cc(OCCCN3CCN(c4cccc5sccc45)CC3)ccc2N1.c1cc(N2CCN(CCCOc3ccc4c(c3)CCCN4)CC2)c2ccsc2c1
InChIInChI=1S/C24H27N3O2S.C24H29N3OS.ClH/c28-24-8-5-18-17-19(6-7-21(18)25-24)29-15-2-10-26-11-13-27(14-12-26)22-3-1-4-23-20(22)9-16-30-23;1-5-23(21-9-17-29-24(21)6-1)27-14-12-26(13-15-27)11-3-16-28-20-7-8-22-19(18-20)4-2-10-25-22;/h1,3-4,6-7,9,16-17H,2,5,8,10-15H2,(H,25,28);1,5-9,17-18,25H,2-4,10-16H2;1H
InChIKeyDRCLGOPODABBLS-UHFFFAOYSA-N
MW865.61 g/mol
LogP9.65
Rot. Bonds12

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

6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one;6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline;hydrochloride (PubChem CID 159964870) has the molecular formula C48H57ClN6O3S2 and a molecular weight of 865.61 g/mol. Its IUPAC name is 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one;6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline;hydrochloride.

Molecular Properties

Compound Name6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one;6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline;hydrochloride
PubChem CID159964870
Molecular FormulaC48H57ClN6O3S2
Molecular Weight865.61 g/mol
Exact Mass864.36
IUPAC Name6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one;6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline;hydrochloride
SMILESCl.O=C1CCc2cc(OCCCN3CCN(c4cccc5sccc45)CC3)ccc2N1.c1cc(N2CCN(CCCOc3ccc4c(c3)CCCN4)CC2)c2ccsc2c1
InChIInChI=1S/C24H27N3O2S.C24H29N3OS.ClH/c28-24-8-5-18-17-19(6-7-21(18)25-24)29-15-2-10-26-11-13-27(14-12-26)22-3-1-4-23-20(22)9-16-30-23;1-5-23(21-9-17-29-24(21)6-1)27-14-12-26(13-15-27)11-3-16-28-20-7-8-22-19(18-20)4-2-10-25-22;/h1,3-4,6-7,9,16-17H,2,5,8,10-15H2,(H,25,28);1,5-9,17-18,25H,2-4,10-16H2;1H
InChIKeyDRCLGOPODABBLS-UHFFFAOYSA-N
XLogP9.65
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.61
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one;6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline;hydrochloride with MolForge

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Related Compounds

6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline
CID 66884214
CID 162177594
CID 162177594
6-[3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 14289489
6-(3-piperazin-1-ylpropoxy)-3,4-dihydro-1H-quinolin-2-one
CID 13054218
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]isoquinoline
CID 155803097
7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-1,3-dihydroisoquinolin-4-one;sulfuric acid
CID 138558286
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazolin-4-ol
CID 57499591
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;sulfuric acid
CID 66885812
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dihydrogen phosphate
CID 89435547
8-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 146190417
18-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]octadecanoic acid
CID 71295568
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinoline
CID 122172695

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one;6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline;hydrochloride?
The IUPAC name of 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one;6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline;hydrochloride (CID 159964870) is 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one;6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline;hydrochloride.
What is the SMILES notation for 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one;6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline;hydrochloride?
The canonical SMILES for 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one;6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline;hydrochloride is Cl.O=C1CCc2cc(OCCCN3CCN(c4cccc5sccc45)CC3)ccc2N1.c1cc(N2CCN(CCCOc3ccc4c(c3)CCCN4)CC2)c2ccsc2c1.
What is the InChIKey of 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one;6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline;hydrochloride?
The InChIKey is DRCLGOPODABBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S.C24H29N3OS.ClH/c28-24-8-5-18-17-19(6-7-21(18)25-24)29-15-2-10-26-11-13-27(14-12-26)22-3-1-4-23-20(22)9-16-30-23;1-5-23(21-9-17-29-24(21)6-1)27-14-12-26(13-15-27)11-3-16-28-20-7-8-22-19(18-20)4-2-10-25-22;/h1,3-4,6-7,9,16-17H,2,5,8,10-15H2,(H,25,28);1,5-9,17-18,25H,2-4,10-16H2;1H.
What are the key properties of 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one;6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline;hydrochloride?
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one;6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline;hydrochloride has a molecular weight of 865.61 g/mol, XLogP of 9.65, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one;6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline;hydrochloride is sourced from PubChem (CID 159964870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).