[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dihydrogen phosphate

C25H30N3O6PS — CID 89435547

IUPAC[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dihydrogen phosphate
SMILESO=C1CCc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2N1OP(=O)(O)O
InChIInChI=1S/C25H30N3O6PS/c29-25-9-7-19-6-8-20(18-23(19)28(25)34-35(30,31)32)33-16-2-1-11-26-12-14-27(15-13-26)22-4-3-5-24-21(22)10-17-36-24/h3-6,8,10,17-18H,1-2,7,9,11-16H2,(H2,30,31,32)
InChIKeyJUESIHUXIUZVRY-UHFFFAOYSA-N
MW531.57 g/mol
LogP4.19
Rot. Bonds9

About [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dihydrogen phosphate

[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dihydrogen phosphate (PubChem CID 89435547) has the molecular formula C25H30N3O6PS and a molecular weight of 531.57 g/mol. Its IUPAC name is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dihydrogen phosphate
PubChem CID89435547
Molecular FormulaC25H30N3O6PS
Molecular Weight531.57 g/mol
Exact Mass531.16
IUPAC Name[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dihydrogen phosphate
SMILESO=C1CCc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2N1OP(=O)(O)O
InChIInChI=1S/C25H30N3O6PS/c29-25-9-7-19-6-8-20(18-23(19)28(25)34-35(30,31)32)33-16-2-1-11-26-12-14-27(15-13-26)22-4-3-5-24-21(22)10-17-36-24/h3-6,8,10,17-18H,1-2,7,9,11-16H2,(H2,30,31,32)
InChIKeyJUESIHUXIUZVRY-UHFFFAOYSA-N
XLogP4.19
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.57
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

18-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]octadecanoic acid
CID 71295568
5-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxy]-5-oxopentanoic acid
CID 151864058
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl hexadecyl carbonate
CID 89435396
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-pentylheptanoate
CID 89435180
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-[2-(2-ethoxyethoxy)ethoxy]acetate
CID 123700610
methyl 2-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxycarbonyl-methylamino]acetate
CID 89435392
bis[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl] 2,2,4,4-tetramethylhexanedioate
CID 154471910
calcium [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] phosphate
CID 56597019
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one
CID 66884891
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]quinoline
CID 122172695
calcium [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl phosphate
CID 140666088

Frequently Asked Questions

What is the IUPAC name of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dihydrogen phosphate?
The IUPAC name of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dihydrogen phosphate (CID 89435547) is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dihydrogen phosphate.
What is the SMILES notation for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dihydrogen phosphate?
The canonical SMILES for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dihydrogen phosphate is O=C1CCc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2N1OP(=O)(O)O.
What is the InChIKey of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dihydrogen phosphate?
The InChIKey is JUESIHUXIUZVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N3O6PS/c29-25-9-7-19-6-8-20(18-23(19)28(25)34-35(30,31)32)33-16-2-1-11-26-12-14-27(15-13-26)22-4-3-5-24-21(22)10-17-36-24/h3-6,8,10,17-18H,1-2,7,9,11-16H2,(H2,30,31,32).
What are the key properties of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dihydrogen phosphate?
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dihydrogen phosphate has a molecular weight of 531.57 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dihydrogen phosphate is sourced from PubChem (CID 89435547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).