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

C28H31FN2O4 — CID 22742823

IUPAC2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide
SMILESCOc1ccc2c(c1)CCN(CC(=O)NCc1ccccc1F)C2Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C28H31FN2O4/c1-33-22-9-10-23-20(16-22)12-13-31(18-28(32)30-17-21-6-4-5-7-24(21)29)25(23)14-19-8-11-26(34-2)27(15-19)35-3/h4-11,15-16,25H,12-14,17-18H2,1-3H3,(H,30,32)
InChIKeyIBBDYVJZLQTWBY-UHFFFAOYSA-N
MW478.56 g/mol
LogP4.31
Rot. Bonds9

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

2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide (PubChem CID 22742823) has the molecular formula C28H31FN2O4 and a molecular weight of 478.56 g/mol. Its IUPAC name is 2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide
PubChem CID22742823
Molecular FormulaC28H31FN2O4
Molecular Weight478.56 g/mol
Exact Mass478.23
IUPAC Name2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide
SMILESCOc1ccc2c(c1)CCN(CC(=O)NCc1ccccc1F)C2Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C28H31FN2O4/c1-33-22-9-10-23-20(16-22)12-13-31(18-28(32)30-17-21-6-4-5-7-24(21)29)25(23)14-19-8-11-26(34-2)27(15-19)35-3/h4-11,15-16,25H,12-14,17-18H2,1-3H3,(H,30,32)
InChIKeyIBBDYVJZLQTWBY-UHFFFAOYSA-N
XLogP4.31
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(naphthalen-1-ylmethyl)acetamide
CID 22742684
N-[(2,5-difluorophenyl)methyl]-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742661
N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-(hexylamino)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 122185159
N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742754
2-[1-[(3,4-dimethoxyphenyl)methyl]-5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(naphthalen-1-ylmethyl)acetamide
CID 22742845
2-[6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-methylphenyl)methyl]acetamide
CID 22742689
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 22742567
N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 122184258
ethyl 7-[[2-[2-(benzylamino)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]heptanoate
CID 122184315
2-[6,7-dimethoxy-1-[(2,3,4-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(naphthalen-1-ylmethyl)acetamide
CID 22742713
N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 10185596
(2R)-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]-2-phenylacetamide
CID 71663113

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide (CID 22742823) is 2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide is COc1ccc2c(c1)CCN(CC(=O)NCc1ccccc1F)C2Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide?
The InChIKey is IBBDYVJZLQTWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O4/c1-33-22-9-10-23-20(16-22)12-13-31(18-28(32)30-17-21-6-4-5-7-24(21)29)25(23)14-19-8-11-26(34-2)27(15-19)35-3/h4-11,15-16,25H,12-14,17-18H2,1-3H3,(H,30,32).
What are the key properties of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide?
2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide has a molecular weight of 478.56 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 22742823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).