2-(4-bromophenoxy)-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-methylpropanamide

C30H31BrN2O6 — CID 4113180

IUPAC2-(4-bromophenoxy)-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-methylpropanamide
SMILESCOc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)C(C)(C)Oc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C30H31BrN2O6/c1-30(2,39-21-9-7-20(31)8-10-21)29(34)33-23-17-28(38-6)26(36-4)15-19(23)13-24-22-16-27(37-5)25(35-3)14-18(22)11-12-32-24/h7-12,14-17H,13H2,1-6H3,(H,33,34)
InChIKeyGXTJIFRXSCZULK-UHFFFAOYSA-N
MW595.49 g/mol
LogP6.42
Rot. Bonds10

About 2-(4-bromophenoxy)-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-methylpropanamide

2-(4-bromophenoxy)-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-methylpropanamide (PubChem CID 4113180) has the molecular formula C30H31BrN2O6 and a molecular weight of 595.49 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-methylpropanamide
PubChem CID4113180
Molecular FormulaC30H31BrN2O6
Molecular Weight595.49 g/mol
Exact Mass594.14
IUPAC Name2-(4-bromophenoxy)-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-methylpropanamide
SMILESCOc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)C(C)(C)Oc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C30H31BrN2O6/c1-30(2,39-21-9-7-20(31)8-10-21)29(34)33-23-17-28(38-6)26(36-4)15-19(23)13-24-22-16-27(37-5)25(35-3)14-18(22)11-12-32-24/h7-12,14-17H,13H2,1-6H3,(H,33,34)
InChIKeyGXTJIFRXSCZULK-UHFFFAOYSA-N
XLogP6.42
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.49
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-bromophenoxy)-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-methylpropanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-methylpropanamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-methylpropanamide (CID 4113180) is 2-(4-bromophenoxy)-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-methylpropanamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-methylpropanamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-methylpropanamide is COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)C(C)(C)Oc2ccc(Br)cc2)cc1OC.
What is the InChIKey of 2-(4-bromophenoxy)-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-methylpropanamide?
The InChIKey is GXTJIFRXSCZULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrN2O6/c1-30(2,39-21-9-7-20(31)8-10-21)29(34)33-23-17-28(38-6)26(36-4)15-19(23)13-24-22-16-27(37-5)25(35-3)14-18(22)11-12-32-24/h7-12,14-17H,13H2,1-6H3,(H,33,34).
What are the key properties of 2-(4-bromophenoxy)-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-methylpropanamide?
2-(4-bromophenoxy)-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-methylpropanamide has a molecular weight of 595.49 g/mol, XLogP of 6.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-methylpropanamide is sourced from PubChem (CID 4113180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).