[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl cyclopentanecarboxylate

C30H34FN3O3S — CID 169207450

IUPAC[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl cyclopentanecarboxylate
SMILESO=C(OCN1C(=O)CCc2ccc(CCN3CCN(c4cc(F)cc5sccc45)CC3)cc21)C1CCCC1
InChIInChI=1S/C30H34FN3O3S/c31-24-18-27(25-10-16-38-28(25)19-24)33-14-12-32(13-15-33)11-9-21-5-6-22-7-8-29(35)34(26(22)17-21)20-37-30(36)23-3-1-2-4-23/h5-6,10,16-19,23H,1-4,7-9,11-15,20H2
InChIKeySFDMAWWEAUELIS-UHFFFAOYSA-N
MW535.69 g/mol
LogP5.38
Rot. Bonds7

About [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl cyclopentanecarboxylate

[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl cyclopentanecarboxylate (PubChem CID 169207450) has the molecular formula C30H34FN3O3S and a molecular weight of 535.69 g/mol. Its IUPAC name is [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl cyclopentanecarboxylate.

Molecular Properties

Compound Name[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl cyclopentanecarboxylate
PubChem CID169207450
Molecular FormulaC30H34FN3O3S
Molecular Weight535.69 g/mol
Exact Mass535.23
IUPAC Name[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl cyclopentanecarboxylate
SMILESO=C(OCN1C(=O)CCc2ccc(CCN3CCN(c4cc(F)cc5sccc45)CC3)cc21)C1CCCC1
InChIInChI=1S/C30H34FN3O3S/c31-24-18-27(25-10-16-38-28(25)19-24)33-14-12-32(13-15-33)11-9-21-5-6-22-7-8-29(35)34(26(22)17-21)20-37-30(36)23-3-1-2-4-23/h5-6,10,16-19,23H,1-4,7-9,11-15,20H2
InChIKeySFDMAWWEAUELIS-UHFFFAOYSA-N
XLogP5.38
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-benzylcarbamate
CID 169207515
cyclohexylmethyl-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]carbamic acid
CID 175952981
[1-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]cyclohexyl] hydrogen carbonate
CID 175952973
2-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 169207508
[2-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]phenyl] hydrogen carbonate
CID 175953012
1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cyclohexane-1-carboxylic acid
CID 170172295
methyl 1-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]cycloheptane-1-carboxylate
CID 169207488
7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1-(2-phenylacetyl)-3,4-dihydroquinolin-2-one
CID 169207428
[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylpentanoate
CID 170171796
methyl 2-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]heptanoate
CID 169207506
[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]-(2-methylprop-2-enyl)carbamic acid
CID 175953034
3-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]pyridine-2-carboxylic acid
CID 170172486

Frequently Asked Questions

What is the IUPAC name of [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl cyclopentanecarboxylate?
The IUPAC name of [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl cyclopentanecarboxylate (CID 169207450) is [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl cyclopentanecarboxylate.
What is the SMILES notation for [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl cyclopentanecarboxylate?
The canonical SMILES for [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl cyclopentanecarboxylate is O=C(OCN1C(=O)CCc2ccc(CCN3CCN(c4cc(F)cc5sccc45)CC3)cc21)C1CCCC1.
What is the InChIKey of [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl cyclopentanecarboxylate?
The InChIKey is SFDMAWWEAUELIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O3S/c31-24-18-27(25-10-16-38-28(25)19-24)33-14-12-32(13-15-33)11-9-21-5-6-22-7-8-29(35)34(26(22)17-21)20-37-30(36)23-3-1-2-4-23/h5-6,10,16-19,23H,1-4,7-9,11-15,20H2.
What are the key properties of [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl cyclopentanecarboxylate?
[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl cyclopentanecarboxylate has a molecular weight of 535.69 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl cyclopentanecarboxylate is sourced from PubChem (CID 169207450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).