1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine

C25H30FN3 — CID 25450190

IUPAC1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine
SMILESCN(Cc1cccc2cnccc12)CC1CCN(CCc2ccc(F)cc2)CC1
InChIInChI=1S/C25H30FN3/c1-28(19-23-4-2-3-22-17-27-13-9-25(22)23)18-21-11-15-29(16-12-21)14-10-20-5-7-24(26)8-6-20/h2-9,13,17,21H,10-12,14-16,18-19H2,1H3
InChIKeyNWIOVOWCAAGFPO-UHFFFAOYSA-N
MW391.53 g/mol
LogP4.76
Rot. Bonds7

About 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine

1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine (PubChem CID 25450190) has the molecular formula C25H30FN3 and a molecular weight of 391.53 g/mol. Its IUPAC name is 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine
PubChem CID25450190
Molecular FormulaC25H30FN3
Molecular Weight391.53 g/mol
Exact Mass391.24
IUPAC Name1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine
SMILESCN(Cc1cccc2cnccc12)CC1CCN(CCc2ccc(F)cc2)CC1
InChIInChI=1S/C25H30FN3/c1-28(19-23-4-2-3-22-17-27-13-9-25(22)23)18-21-11-15-29(16-12-21)14-10-20-5-7-24(26)8-6-20/h2-9,13,17,21H,10-12,14-16,18-19H2,1H3
InChIKeyNWIOVOWCAAGFPO-UHFFFAOYSA-N
XLogP4.76
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)methyl]-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methylmethanamine
CID 26407576
N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methylmethanamine
CID 42241330
5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-1-propan-2-ylpiperidin-2-one
CID 138806817
N-[[1-[3-(4-fluoro-N-methylanilino)propyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide
CID 19764606
N-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 45182470
5-(2-piperazin-1-ylethyl)isoquinoline
CID 117355834
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-(quinolin-2-ylmethyl)methanamine
CID 26396180
1-isoquinolin-5-yl-N-methyl-N-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]methanamine
CID 131912352
N-(isoquinolin-5-ylmethyl)-N-methyl-1-[3-(morpholin-4-ylmethyl)phenyl]methanamine
CID 56900362
4-[[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 28953395
N-methyl-N-[[1-(2-pyridin-4-ylethyl)piperidin-4-yl]methyl]butan-1-amine
CID 78899315
1-(6-chloro-3-pyridinyl)-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine
CID 56713738

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine?
The IUPAC name of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine (CID 25450190) is 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine.
What is the SMILES notation for 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine?
The canonical SMILES for 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine is CN(Cc1cccc2cnccc12)CC1CCN(CCc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine?
The InChIKey is NWIOVOWCAAGFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3/c1-28(19-23-4-2-3-22-17-27-13-9-25(22)23)18-21-11-15-29(16-12-21)14-10-20-5-7-24(26)8-6-20/h2-9,13,17,21H,10-12,14-16,18-19H2,1H3.
What are the key properties of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine?
1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine has a molecular weight of 391.53 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine is sourced from PubChem (CID 25450190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).