2-[[2-(4-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]acetamide

C31H36FN3O3 — CID 69317000

IUPAC2-[[2-(4-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]acetamide
SMILESNC(=O)COc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1ccc(OCCC2CCCCN2)cc1
InChIInChI=1S/C31H36FN3O3/c32-24-6-8-26(9-7-24)35-17-14-23-20-28(38-21-31(33)36)12-13-29(23)30(35)19-22-4-10-27(11-5-22)37-18-15-25-3-1-2-16-34-25/h4-13,20,25,30,34H,1-3,14-19,21H2,(H2,33,36)
InChIKeyVEXAKTTZVKNXSJ-UHFFFAOYSA-N
MW517.65 g/mol
LogP4.95
Rot. Bonds10

About 2-[[2-(4-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]acetamide

2-[[2-(4-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]acetamide (PubChem CID 69317000) has the molecular formula C31H36FN3O3 and a molecular weight of 517.65 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]acetamide.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]acetamide
PubChem CID69317000
Molecular FormulaC31H36FN3O3
Molecular Weight517.65 g/mol
Exact Mass517.27
IUPAC Name2-[[2-(4-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]acetamide
SMILESNC(=O)COc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1ccc(OCCC2CCCCN2)cc1
InChIInChI=1S/C31H36FN3O3/c32-24-6-8-26(9-7-24)35-17-14-23-20-28(38-21-31(33)36)12-13-29(23)30(35)19-22-4-10-27(11-5-22)37-18-15-25-3-1-2-16-34-25/h4-13,20,25,30,34H,1-3,14-19,21H2,(H2,33,36)
InChIKeyVEXAKTTZVKNXSJ-UHFFFAOYSA-N
XLogP4.95
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-1-[[3-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 69314340
2-(3-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 23440810
2-(4-fluoro-2-methylphenyl)-6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 23440826
2-methyl-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 69311695
cyclohexyl-[6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 69314460
[2-[2-(dimethylamino)pyrimidin-4-yl]-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2,2,2-trifluoroacetate
CID 23440894
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol
CID 12070072
N-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]-2-piperidin-2-ylacetamide
CID 69327828
1-[[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol
CID 12070098
2-[2-[4-[(4-fluorophenyl)methyl]phenoxy]ethyl]piperidine;hydrochloride
CID 70109158
4-(2-piperidin-2-ylethoxy)benzamide
CID 43150005
(4-fluorophenyl)-[4-(2-piperidin-2-ylethoxy)phenyl]methanone;hydrochloride
CID 70091402

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]acetamide?
The IUPAC name of 2-[[2-(4-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]acetamide (CID 69317000) is 2-[[2-(4-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]acetamide.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]acetamide?
The canonical SMILES for 2-[[2-(4-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]acetamide is NC(=O)COc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1ccc(OCCC2CCCCN2)cc1.
What is the InChIKey of 2-[[2-(4-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]acetamide?
The InChIKey is VEXAKTTZVKNXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O3/c32-24-6-8-26(9-7-24)35-17-14-23-20-28(38-21-31(33)36)12-13-29(23)30(35)19-22-4-10-27(11-5-22)37-18-15-25-3-1-2-16-34-25/h4-13,20,25,30,34H,1-3,14-19,21H2,(H2,33,36).
What are the key properties of 2-[[2-(4-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]acetamide?
2-[[2-(4-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]acetamide has a molecular weight of 517.65 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]acetamide is sourced from PubChem (CID 69317000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).