2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide

C29H33FN2O5 — CID 22742837

IUPAC2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C29H33FN2O5/c1-34-25-10-7-20(14-26(25)35-2)13-24-23-16-28(37-4)27(36-3)15-21(23)11-12-32(24)18-29(33)31-17-19-5-8-22(30)9-6-19/h5-10,14-16,24H,11-13,17-18H2,1-4H3,(H,31,33)
InChIKeyJOFJQVWIZBJLIW-UHFFFAOYSA-N
MW508.59 g/mol
LogP4.32
Rot. Bonds10

About 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 22742837) has the molecular formula C29H33FN2O5 and a molecular weight of 508.59 g/mol. Its IUPAC name is 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID22742837
Molecular FormulaC29H33FN2O5
Molecular Weight508.59 g/mol
Exact Mass508.24
IUPAC Name2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C29H33FN2O5/c1-34-25-10-7-20(14-26(25)35-2)13-24-23-16-28(37-4)27(36-3)15-21(23)11-12-32(24)18-29(33)31-17-19-5-8-22(30)9-6-19/h5-10,14-16,24H,11-13,17-18H2,1-4H3,(H,31,33)
InChIKeyJOFJQVWIZBJLIW-UHFFFAOYSA-N
XLogP4.32
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide with MolForge

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Related Compounds

Emetine
CID 10219
Emetine Hydrochloride
CID 6603320
Moexipril
CID 91270
Laudanosine
CID 73397
Moexipril Hydrochloride
CID 54889
Almorexant
CID 23727689
(+-)-Laudanosine
CID 15548
Emetine dihydrochloride
CID 3068143
6,7-Dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 151186
Carmegliptin
CID 11417567
Dehydroemetine
CID 21022
Emetine dihydrochloride hydrate
CID 21127119

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 22742837) is 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide is COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2ccc(F)cc2)cc1OC.
What is the InChIKey of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is JOFJQVWIZBJLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O5/c1-34-25-10-7-20(14-26(25)35-2)13-24-23-16-28(37-4)27(36-3)15-21(23)11-12-32(24)18-29(33)31-17-19-5-8-22(30)9-6-19/h5-10,14-16,24H,11-13,17-18H2,1-4H3,(H,31,33).
What are the key properties of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 508.59 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 22742837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).