N-(4-bromo-2-methylphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide

C25H21BrN2O2 — CID 4571740

IUPACN-(4-bromo-2-methylphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide
SMILESCc1ccc(-n2cc(C(=O)Nc3ccc(Br)cc3C)c3ccccc3c2=O)cc1C
InChIInChI=1S/C25H21BrN2O2/c1-15-8-10-19(13-16(15)2)28-14-22(20-6-4-5-7-21(20)25(28)30)24(29)27-23-11-9-18(26)12-17(23)3/h4-14H,1-3H3,(H,27,29)
InChIKeyQHAIEQXMHMSYGQ-UHFFFAOYSA-N
MW461.36 g/mol
LogP5.93
Rot. Bonds3

About N-(4-bromo-2-methylphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide

N-(4-bromo-2-methylphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 4571740) has the molecular formula C25H21BrN2O2 and a molecular weight of 461.36 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID4571740
Molecular FormulaC25H21BrN2O2
Molecular Weight461.36 g/mol
Exact Mass460.08
IUPAC NameN-(4-bromo-2-methylphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide
SMILESCc1ccc(-n2cc(C(=O)Nc3ccc(Br)cc3C)c3ccccc3c2=O)cc1C
InChIInChI=1S/C25H21BrN2O2/c1-15-8-10-19(13-16(15)2)28-14-22(20-6-4-5-7-21(20)25(28)30)24(29)27-23-11-9-18(26)12-17(23)3/h4-14H,1-3H3,(H,27,29)
InChIKeyQHAIEQXMHMSYGQ-UHFFFAOYSA-N
XLogP5.93
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.36
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromo-2-methylphenyl)-2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxamide
CID 4139894
N-(5-chloro-2,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide
CID 3412574
2-(3,4-dimethylphenyl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide
CID 5001538
5-bromo-N-(4-bromo-2-methylphenyl)naphthalene-1-carboxamide
CID 3475796
4-bromo-N-(4-bromo-2-methylphenyl)-2-methylbenzamide
CID 43629933
N-(4-bromo-2-methylphenyl)-3,4-dimethylbenzamide
CID 789005
N-(4-bromo-2-methylphenyl)-2-sulfanylbenzamide
CID 113220443
5-bromo-N-(4-bromo-2-methylphenyl)-2-chlorobenzamide
CID 3480420
5-bromo-2-methyl-N-(2-methylphenyl)benzamide
CID 65307068
N-(4-bromo-2-methylphenyl)-5-fluoro-2-methylbenzamide
CID 60705568
N-(4-bromo-2-methylphenyl)-1,5-dimethylpyrazole-4-carboxamide
CID 28780531
N-(4-bromo-2-methylphenyl)-2,4-dimethylbenzamide
CID 953255

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide (CID 4571740) is N-(4-bromo-2-methylphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide is Cc1ccc(-n2cc(C(=O)Nc3ccc(Br)cc3C)c3ccccc3c2=O)cc1C.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is QHAIEQXMHMSYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O2/c1-15-8-10-19(13-16(15)2)28-14-22(20-6-4-5-7-21(20)25(28)30)24(29)27-23-11-9-18(26)12-17(23)3/h4-14H,1-3H3,(H,27,29).
What are the key properties of N-(4-bromo-2-methylphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide?
N-(4-bromo-2-methylphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 461.36 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 4571740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).