1-isoquinolin-5-yl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylmethanamine

C21H22N2O3 — CID 77085219

IUPAC1-isoquinolin-5-yl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylmethanamine
SMILESCOc1cc2c(cc1CN(C)Cc1cccc3cnccc13)OCCO2
InChIInChI=1S/C21H22N2O3/c1-23(13-16-5-3-4-15-12-22-7-6-18(15)16)14-17-10-20-21(11-19(17)24-2)26-9-8-25-20/h3-7,10-12H,8-9,13-14H2,1-2H3
InChIKeyIXUWIOCDVVAMNG-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.65
Rot. Bonds5

About 1-isoquinolin-5-yl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylmethanamine

1-isoquinolin-5-yl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylmethanamine (PubChem CID 77085219) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-isoquinolin-5-yl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylmethanamine
PubChem CID77085219
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name1-isoquinolin-5-yl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylmethanamine
SMILESCOc1cc2c(cc1CN(C)Cc1cccc3cnccc13)OCCO2
InChIInChI=1S/C21H22N2O3/c1-23(13-16-5-3-4-15-12-22-7-6-18(15)16)14-17-10-20-21(11-19(17)24-2)26-9-8-25-20/h3-7,10-12H,8-9,13-14H2,1-2H3
InChIKeyIXUWIOCDVVAMNG-UHFFFAOYSA-N
XLogP3.65
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-isoquinolin-5-yl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylmethanamine with MolForge

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Related Compounds

N-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-isoquinolin-5-yl-N-methylmethanamine
CID 42156732
N-[[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-isoquinolin-5-yl-N-methylmethanamine
CID 26405916
N-(isoquinolin-5-ylmethyl)-N-methyl-1-[3-(morpholin-4-ylmethyl)phenyl]methanamine
CID 56900362
1-(6-chloro-3-pyridinyl)-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine
CID 56713738
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
CID 91776968
1-isoquinolin-5-yl-N-methyl-N-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]methanamine
CID 131912352
N-(isoquinolin-5-ylmethyl)-N-methylmethanesulfonamide
CID 131936529
5-[(4-chloro-2-methoxyphenoxy)methyl]-N-(isoquinolin-5-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide
CID 24817545
(1R)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-4-ylethanamine
CID 95122713
(1R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine
CID 99930753
7-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43563899
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine
CID 77086337

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylmethanamine?
The IUPAC name of 1-isoquinolin-5-yl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylmethanamine (CID 77085219) is 1-isoquinolin-5-yl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylmethanamine.
What is the SMILES notation for 1-isoquinolin-5-yl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylmethanamine?
The canonical SMILES for 1-isoquinolin-5-yl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylmethanamine is COc1cc2c(cc1CN(C)Cc1cccc3cnccc13)OCCO2.
What is the InChIKey of 1-isoquinolin-5-yl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylmethanamine?
The InChIKey is IXUWIOCDVVAMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-23(13-16-5-3-4-15-12-22-7-6-18(15)16)14-17-10-20-21(11-19(17)24-2)26-9-8-25-20/h3-7,10-12H,8-9,13-14H2,1-2H3.
What are the key properties of 1-isoquinolin-5-yl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylmethanamine?
1-isoquinolin-5-yl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylmethanamine has a molecular weight of 350.42 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylmethanamine is sourced from PubChem (CID 77085219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).