N-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylisoquinoline-4-carboxamide

C28H27FN4O2 — CID 22334009

IUPACN-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylisoquinoline-4-carboxamide
SMILESCOc1ccccc1N1CCN(c2ncc(C(=O)N(C)c3ccc(F)cc3)c3ccccc23)CC1
InChIInChI=1S/C28H27FN4O2/c1-31(21-13-11-20(29)12-14-21)28(34)24-19-30-27(23-8-4-3-7-22(23)24)33-17-15-32(16-18-33)25-9-5-6-10-26(25)35-2/h3-14,19H,15-18H2,1-2H3
InChIKeyNLUWSGJPHNWRDK-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.99
Rot. Bonds5

About N-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylisoquinoline-4-carboxamide

N-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylisoquinoline-4-carboxamide (PubChem CID 22334009) has the molecular formula C28H27FN4O2 and a molecular weight of 470.55 g/mol. Its IUPAC name is N-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylisoquinoline-4-carboxamide
PubChem CID22334009
Molecular FormulaC28H27FN4O2
Molecular Weight470.55 g/mol
Exact Mass470.21
IUPAC NameN-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylisoquinoline-4-carboxamide
SMILESCOc1ccccc1N1CCN(c2ncc(C(=O)N(C)c3ccc(F)cc3)c3ccccc23)CC1
InChIInChI=1S/C28H27FN4O2/c1-31(21-13-11-20(29)12-14-21)28(34)24-19-30-27(23-8-4-3-7-22(23)24)33-17-15-32(16-18-33)25-9-5-6-10-26(25)35-2/h3-14,19H,15-18H2,1-2H3
InChIKeyNLUWSGJPHNWRDK-UHFFFAOYSA-N
XLogP4.99
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-fluorophenyl)piperazin-1-yl]-[1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinolin-4-yl]methanone
CID 22330805
(3,5-dimethylpiperidin-1-yl)-[1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinolin-4-yl]methanone
CID 122174431
N-(3-fluoro-4-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide
CID 122174425
N-(2,5-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide
CID 15991885
1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-4-carboxamide
CID 126476783
4-[4-(2-methoxyphenyl)piperazin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
CID 51491376
4-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyrimidin-2-ylbenzamide
CID 78387585
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methyl-2-oxo-N-phenylacetamide
CID 108520976
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108530749
[6-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinolin-3-yl]-(4-methoxyphenyl)methanone
CID 20882587
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 122174457
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 22334042

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylisoquinoline-4-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylisoquinoline-4-carboxamide (CID 22334009) is N-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylisoquinoline-4-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylisoquinoline-4-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylisoquinoline-4-carboxamide is COc1ccccc1N1CCN(c2ncc(C(=O)N(C)c3ccc(F)cc3)c3ccccc23)CC1.
What is the InChIKey of N-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylisoquinoline-4-carboxamide?
The InChIKey is NLUWSGJPHNWRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O2/c1-31(21-13-11-20(29)12-14-21)28(34)24-19-30-27(23-8-4-3-7-22(23)24)33-17-15-32(16-18-33)25-9-5-6-10-26(25)35-2/h3-14,19H,15-18H2,1-2H3.
What are the key properties of N-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylisoquinoline-4-carboxamide?
N-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylisoquinoline-4-carboxamide has a molecular weight of 470.55 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylisoquinoline-4-carboxamide is sourced from PubChem (CID 22334009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).