1-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone

C28H31NO5 — CID 3440073

IUPAC1-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
SMILESCOc1cc2c(cc1OC)C(COc1cc(C)cc(C)c1)N(C(=O)COc1ccccc1)CC2
InChIInChI=1S/C28H31NO5/c1-19-12-20(2)14-23(13-19)33-17-25-24-16-27(32-4)26(31-3)15-21(24)10-11-29(25)28(30)18-34-22-8-6-5-7-9-22/h5-9,12-16,25H,10-11,17-18H2,1-4H3
InChIKeyFXNVDMFBNSIJBJ-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.90
Rot. Bonds8

About 1-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone

1-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone (PubChem CID 3440073) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is 1-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
PubChem CID3440073
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name1-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
SMILESCOc1cc2c(cc1OC)C(COc1cc(C)cc(C)c1)N(C(=O)COc1ccccc1)CC2
InChIInChI=1S/C28H31NO5/c1-19-12-20(2)14-23(13-19)33-17-25-24-16-27(32-4)26(31-3)15-21(24)10-11-29(25)28(30)18-34-22-8-6-5-7-9-22/h5-9,12-16,25H,10-11,17-18H2,1-4H3
InChIKeyFXNVDMFBNSIJBJ-UHFFFAOYSA-N
XLogP4.90
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone?
The IUPAC name of 1-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone (CID 3440073) is 1-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone is COc1cc2c(cc1OC)C(COc1cc(C)cc(C)c1)N(C(=O)COc1ccccc1)CC2.
What is the InChIKey of 1-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone?
The InChIKey is FXNVDMFBNSIJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-19-12-20(2)14-23(13-19)33-17-25-24-16-27(32-4)26(31-3)15-21(24)10-11-29(25)28(30)18-34-22-8-6-5-7-9-22/h5-9,12-16,25H,10-11,17-18H2,1-4H3.
What are the key properties of 1-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone?
1-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone has a molecular weight of 461.56 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone is sourced from PubChem (CID 3440073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).