N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]acetamide

C22H24N2O5 — CID 4918881

IUPACN-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(C(NC(C)=O)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C22H24N2O5/c1-13(25)24-21(15-6-7-17(26-2)18(11-15)27-3)22-16-12-20(29-5)19(28-4)10-14(16)8-9-23-22/h6-12,21H,1-5H3,(H,24,25)
InChIKeyDCFPAGBFPBGKIV-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.49
Rot. Bonds7

About N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]acetamide

N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 4918881) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]acetamide
PubChem CID4918881
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC NameN-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(C(NC(C)=O)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C22H24N2O5/c1-13(25)24-21(15-6-7-17(26-2)18(11-15)27-3)22-16-12-20(29-5)19(28-4)10-14(16)8-9-23-22/h6-12,21H,1-5H3,(H,24,25)
InChIKeyDCFPAGBFPBGKIV-UHFFFAOYSA-N
XLogP3.49
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]acetamide?
The IUPAC name of N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]acetamide (CID 4918881) is N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]acetamide?
The canonical SMILES for N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]acetamide is COc1ccc(C(NC(C)=O)c2nccc3cc(OC)c(OC)cc23)cc1OC.
What is the InChIKey of N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]acetamide?
The InChIKey is DCFPAGBFPBGKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-13(25)24-21(15-6-7-17(26-2)18(11-15)27-3)22-16-12-20(29-5)19(28-4)10-14(16)8-9-23-22/h6-12,21H,1-5H3,(H,24,25).
What are the key properties of N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]acetamide?
N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 396.44 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 4918881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).