1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxyphenyl)butane-1,4-dione

C22H25NO5 — CID 49015114

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxyphenyl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1
InChIInChI=1S/C22H25NO5/c1-26-18-6-4-15(5-7-18)19(24)8-9-22(25)23-11-10-16-12-20(27-2)21(28-3)13-17(16)14-23/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyWRILGNWFYDVCJA-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.26
Rot. Bonds7

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxyphenyl)butane-1,4-dione

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxyphenyl)butane-1,4-dione (PubChem CID 49015114) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxyphenyl)butane-1,4-dione
PubChem CID49015114
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxyphenyl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1
InChIInChI=1S/C22H25NO5/c1-26-18-6-4-15(5-7-18)19(24)8-9-22(25)23-11-10-16-12-20(27-2)21(28-3)13-17(16)14-23/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyWRILGNWFYDVCJA-UHFFFAOYSA-N
XLogP3.26
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxyphenyl)butane-1,4-dione with MolForge

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylbutane-1,4-dione
CID 2088871
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one
CID 38446915
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 35104816
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
CID 4890644
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-naphthalen-2-yloxyethanone
CID 24682063
2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 8817464
2-(4-acetyl-2-methoxyphenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 24681035
1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
CID 119401755
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
CID 38410068
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-methoxybenzamide
CID 110370967

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxyphenyl)butane-1,4-dione?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxyphenyl)butane-1,4-dione (CID 49015114) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxyphenyl)butane-1,4-dione is COc1ccc(C(=O)CCC(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxyphenyl)butane-1,4-dione?
The InChIKey is WRILGNWFYDVCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-26-18-6-4-15(5-7-18)19(24)8-9-22(25)23-11-10-16-12-20(27-2)21(28-3)13-17(16)14-23/h4-7,12-13H,8-11,14H2,1-3H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxyphenyl)butane-1,4-dione?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxyphenyl)butane-1,4-dione has a molecular weight of 383.44 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 49015114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).