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

C28H27BrN4O2 — CID 22333959

IUPACN-(4-bromo-2-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide
SMILESCOc1ccccc1N1CCN(c2ncc(C(=O)Nc3ccc(Br)cc3C)c3ccccc23)CC1
InChIInChI=1S/C28H27BrN4O2/c1-19-17-20(29)11-12-24(19)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)
InChIKeyALKPUIHZVNILSG-UHFFFAOYSA-N
MW531.45 g/mol
LogP5.89
Rot. Bonds5

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

N-(4-bromo-2-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide (PubChem CID 22333959) has the molecular formula C28H27BrN4O2 and a molecular weight of 531.45 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide
PubChem CID22333959
Molecular FormulaC28H27BrN4O2
Molecular Weight531.45 g/mol
Exact Mass530.13
IUPAC NameN-(4-bromo-2-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide
SMILESCOc1ccccc1N1CCN(c2ncc(C(=O)Nc3ccc(Br)cc3C)c3ccccc23)CC1
InChIInChI=1S/C28H27BrN4O2/c1-19-17-20(29)11-12-24(19)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)
InChIKeyALKPUIHZVNILSG-UHFFFAOYSA-N
XLogP5.89
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.45
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide (CID 22333959) is N-(4-bromo-2-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide is COc1ccccc1N1CCN(c2ncc(C(=O)Nc3ccc(Br)cc3C)c3ccccc23)CC1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide?
The InChIKey is ALKPUIHZVNILSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN4O2/c1-19-17-20(29)11-12-24(19)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-(4-bromo-2-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide?
N-(4-bromo-2-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide has a molecular weight of 531.45 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide is sourced from PubChem (CID 22333959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).