N-[[3-(isoquinolin-6-ylcarbamoyl)phenyl]methyl]-3,4-dimethoxybenzamide

C26H23N3O4 — CID 44819192

IUPACN-[[3-(isoquinolin-6-ylcarbamoyl)phenyl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4cnccc4c3)c2)cc1OC
InChIInChI=1S/C26H23N3O4/c1-32-23-9-7-20(14-24(23)33-2)25(30)28-15-17-4-3-5-19(12-17)26(31)29-22-8-6-21-16-27-11-10-18(21)13-22/h3-14,16H,15H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyFQPWBYFCQBWTRI-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.43
Rot. Bonds7

About N-[[3-(isoquinolin-6-ylcarbamoyl)phenyl]methyl]-3,4-dimethoxybenzamide

N-[[3-(isoquinolin-6-ylcarbamoyl)phenyl]methyl]-3,4-dimethoxybenzamide (PubChem CID 44819192) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is N-[[3-(isoquinolin-6-ylcarbamoyl)phenyl]methyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[3-(isoquinolin-6-ylcarbamoyl)phenyl]methyl]-3,4-dimethoxybenzamide
PubChem CID44819192
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC NameN-[[3-(isoquinolin-6-ylcarbamoyl)phenyl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4cnccc4c3)c2)cc1OC
InChIInChI=1S/C26H23N3O4/c1-32-23-9-7-20(14-24(23)33-2)25(30)28-15-17-4-3-5-19(12-17)26(31)29-22-8-6-21-16-27-11-10-18(21)13-22/h3-14,16H,15H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyFQPWBYFCQBWTRI-UHFFFAOYSA-N
XLogP4.43
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(isoquinolin-6-ylcarbamoyl)phenyl]methyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[[3-(isoquinolin-6-ylcarbamoyl)phenyl]methyl]-3,4-dimethoxybenzamide (CID 44819192) is N-[[3-(isoquinolin-6-ylcarbamoyl)phenyl]methyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[[3-(isoquinolin-6-ylcarbamoyl)phenyl]methyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[[3-(isoquinolin-6-ylcarbamoyl)phenyl]methyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4cnccc4c3)c2)cc1OC.
What is the InChIKey of N-[[3-(isoquinolin-6-ylcarbamoyl)phenyl]methyl]-3,4-dimethoxybenzamide?
The InChIKey is FQPWBYFCQBWTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-32-23-9-7-20(14-24(23)33-2)25(30)28-15-17-4-3-5-19(12-17)26(31)29-22-8-6-21-16-27-11-10-18(21)13-22/h3-14,16H,15H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of N-[[3-(isoquinolin-6-ylcarbamoyl)phenyl]methyl]-3,4-dimethoxybenzamide?
N-[[3-(isoquinolin-6-ylcarbamoyl)phenyl]methyl]-3,4-dimethoxybenzamide has a molecular weight of 441.49 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(isoquinolin-6-ylcarbamoyl)phenyl]methyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 44819192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).