1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methoxyphenyl)ethanone

C28H31NO6 — CID 4293128

IUPAC1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCc3cc(OC)c(OC)cc3C2COc2ccc(OC)cc2)cc1
InChIInChI=1S/C28H31NO6/c1-31-21-7-5-19(6-8-21)15-28(30)29-14-13-20-16-26(33-3)27(34-4)17-24(20)25(29)18-35-23-11-9-22(32-2)10-12-23/h5-12,16-17,25H,13-15,18H2,1-4H3
InChIKeyFHHJCSLNZIJSRB-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.47
Rot. Bonds9

About 1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methoxyphenyl)ethanone

1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 4293128) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is 1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID4293128
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCc3cc(OC)c(OC)cc3C2COc2ccc(OC)cc2)cc1
InChIInChI=1S/C28H31NO6/c1-31-21-7-5-19(6-8-21)15-28(30)29-14-13-20-16-26(33-3)27(34-4)17-24(20)25(29)18-35-23-11-9-22(32-2)10-12-23/h5-12,16-17,25H,13-15,18H2,1-4H3
InChIKeyFHHJCSLNZIJSRB-UHFFFAOYSA-N
XLogP4.47
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methoxyphenyl)ethanone (CID 4293128) is 1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCc3cc(OC)c(OC)cc3C2COc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is FHHJCSLNZIJSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO6/c1-31-21-7-5-19(6-8-21)15-28(30)29-14-13-20-16-26(33-3)27(34-4)17-24(20)25(29)18-35-23-11-9-22(32-2)10-12-23/h5-12,16-17,25H,13-15,18H2,1-4H3.
What are the key properties of 1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methoxyphenyl)ethanone?
1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 477.56 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 4293128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).