N-(3-fluoro-4-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide

C28H27FN4O2 — CID 122174425

IUPACN-(3-fluoro-4-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide
SMILESCOc1ccccc1N1CCN(c2ncc(C(=O)Nc3ccc(C)c(F)c3)c3ccccc23)CC1
InChIInChI=1S/C28H27FN4O2/c1-19-11-12-20(17-24(19)29)31-28(34)23-18-30-27(22-8-4-3-7-21(22)23)33-15-13-32(14-16-33)25-9-5-6-10-26(25)35-2/h3-12,17-18H,13-16H2,1-2H3,(H,31,34)
InChIKeyYLOFHVIZMQZYEG-UHFFFAOYSA-N
MW470.55 g/mol
LogP5.27
Rot. Bonds5

About N-(3-fluoro-4-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide

N-(3-fluoro-4-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide (PubChem CID 122174425) has the molecular formula C28H27FN4O2 and a molecular weight of 470.55 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide
PubChem CID122174425
Molecular FormulaC28H27FN4O2
Molecular Weight470.55 g/mol
Exact Mass470.21
IUPAC NameN-(3-fluoro-4-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide
SMILESCOc1ccccc1N1CCN(c2ncc(C(=O)Nc3ccc(C)c(F)c3)c3ccccc23)CC1
InChIInChI=1S/C28H27FN4O2/c1-19-11-12-20(17-24(19)29)31-28(34)23-18-30-27(22-8-4-3-7-21(22)23)33-15-13-32(14-16-33)25-9-5-6-10-26(25)35-2/h3-12,17-18H,13-16H2,1-2H3,(H,31,34)
InChIKeyYLOFHVIZMQZYEG-UHFFFAOYSA-N
XLogP5.27
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,5-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide
CID 15991885
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinolin-4-yl]methanone
CID 22330805
N-(3-fluoro-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 55427013
N-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylisoquinoline-4-carboxamide
CID 22334009
1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-4-carboxamide
CID 126476783
(3,5-dimethylpiperidin-1-yl)-[1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinolin-4-yl]methanone
CID 122174431
N-(3-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide
CID 46360419
2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060590
N-(3-bromo-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 78874638
1-piperidin-1-yl-N-(4-propan-2-ylphenyl)isoquinoline-4-carboxamide
CID 46360377
4-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-methoxyphenyl)phthalazine-1-carboxamide
CID 42690680
2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid
CID 53094092

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide (CID 122174425) is N-(3-fluoro-4-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide is COc1ccccc1N1CCN(c2ncc(C(=O)Nc3ccc(C)c(F)c3)c3ccccc23)CC1.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide?
The InChIKey is YLOFHVIZMQZYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O2/c1-19-11-12-20(17-24(19)29)31-28(34)23-18-30-27(22-8-4-3-7-21(22)23)33-15-13-32(14-16-33)25-9-5-6-10-26(25)35-2/h3-12,17-18H,13-16H2,1-2H3,(H,31,34).
What are the key properties of N-(3-fluoro-4-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide?
N-(3-fluoro-4-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide has a molecular weight of 470.55 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide is sourced from PubChem (CID 122174425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).