N-(2-bromo-4-methylphenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide

C27H25BrN2O5 — CID 5224714

IUPACN-(2-bromo-4-methylphenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
SMILESCCOc1ccc(-n2cc(C(=O)Nc3ccc(C)cc3Br)c3cc(OC)c(OC)cc3c2=O)cc1
InChIInChI=1S/C27H25BrN2O5/c1-5-35-18-9-7-17(8-10-18)30-15-21(26(31)29-23-11-6-16(2)12-22(23)28)19-13-24(33-3)25(34-4)14-20(19)27(30)32/h6-15H,5H2,1-4H3,(H,29,31)
InChIKeyUIFUWKSSEXQLRM-UHFFFAOYSA-N
MW537.41 g/mol
LogP5.73
Rot. Bonds7

About N-(2-bromo-4-methylphenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide

N-(2-bromo-4-methylphenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide (PubChem CID 5224714) has the molecular formula C27H25BrN2O5 and a molecular weight of 537.41 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
PubChem CID5224714
Molecular FormulaC27H25BrN2O5
Molecular Weight537.41 g/mol
Exact Mass536.09
IUPAC NameN-(2-bromo-4-methylphenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
SMILESCCOc1ccc(-n2cc(C(=O)Nc3ccc(C)cc3Br)c3cc(OC)c(OC)cc3c2=O)cc1
InChIInChI=1S/C27H25BrN2O5/c1-5-35-18-9-7-17(8-10-18)30-15-21(26(31)29-23-11-6-16(2)12-22(23)28)19-13-24(33-3)25(34-4)14-20(19)27(30)32/h6-15H,5H2,1-4H3,(H,29,31)
InChIKeyUIFUWKSSEXQLRM-UHFFFAOYSA-N
XLogP5.73
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.41
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2-bromo-4-methylphenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,6-difluorophenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 4694947
N-cycloheptyl-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 5224935
2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(pyrrolidine-1-carbonyl)isoquinolin-1-one
CID 4695030
N-(2-bromo-4-methylphenyl)-2-[4-(4-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide
CID 50928763
2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]isoquinoline-4-carboxamide
CID 92653473
2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-carbonyl)isoquinolin-1-one
CID 3287682
N-(2,4-dimethoxyphenyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 15992906
N-(2-bromo-4-methylphenyl)-2-hydroxy-3-methoxybenzamide
CID 24703596
N-(2-bromo-4-methylphenyl)-2,3-dimethoxybenzamide
CID 26524219
(3S)-N-(2-bromo-4-methylphenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1305786
N-(2-bromo-4-methylphenyl)-2-hydroxy-5-methoxybenzamide
CID 60715660
2-(4-ethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 24513787

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide (CID 5224714) is N-(2-bromo-4-methylphenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide is CCOc1ccc(-n2cc(C(=O)Nc3ccc(C)cc3Br)c3cc(OC)c(OC)cc3c2=O)cc1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
The InChIKey is UIFUWKSSEXQLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN2O5/c1-5-35-18-9-7-17(8-10-18)30-15-21(26(31)29-23-11-6-16(2)12-22(23)28)19-13-24(33-3)25(34-4)14-20(19)27(30)32/h6-15H,5H2,1-4H3,(H,29,31).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
N-(2-bromo-4-methylphenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide has a molecular weight of 537.41 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 5224714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).