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

C29H34N2O4 — CID 22742689

IUPAC2-[6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-methylphenyl)methyl]acetamide
SMILESCOc1cccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2cccc(C)c2)c1
InChIInChI=1S/C29H34N2O4/c1-20-7-5-9-22(13-20)18-30-29(32)19-31-12-11-23-16-27(34-3)28(35-4)17-25(23)26(31)15-21-8-6-10-24(14-21)33-2/h5-10,13-14,16-17,26H,11-12,15,18-19H2,1-4H3,(H,30,32)
InChIKeyQTSMHKPVWMBLAQ-UHFFFAOYSA-N
MW474.60 g/mol
LogP4.48
Rot. Bonds9

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

2-[6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-methylphenyl)methyl]acetamide (PubChem CID 22742689) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is 2-[6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-methylphenyl)methyl]acetamide
PubChem CID22742689
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name2-[6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-methylphenyl)methyl]acetamide
SMILESCOc1cccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2cccc(C)c2)c1
InChIInChI=1S/C29H34N2O4/c1-20-7-5-9-22(13-20)18-30-29(32)19-31-12-11-23-16-27(34-3)28(35-4)17-25(23)26(31)15-21-8-6-10-24(14-21)33-2/h5-10,13-14,16-17,26H,11-12,15,18-19H2,1-4H3,(H,30,32)
InChIKeyQTSMHKPVWMBLAQ-UHFFFAOYSA-N
XLogP4.48
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.48
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-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 10185596
N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742754
N-benzyl-2-[6,7-dimethoxy-1-[(3-methoxy-4-propoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742707
N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-3-pyrimidin-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742698
N-benzyl-2-[6-(cyclopropylmethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742685
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]-6-(3-fluoropropoxy)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742619
N-benzyl-2-[7-butan-2-yloxy-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742780
N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(pyridin-2-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 73292715
2-[6,7-dimethoxy-1-[(2,3,4-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(naphthalen-1-ylmethyl)acetamide
CID 22742713
2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 22742823

Frequently Asked Questions

What is the IUPAC name of 2-[6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-methylphenyl)methyl]acetamide (CID 22742689) is 2-[6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-methylphenyl)methyl]acetamide is COc1cccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2cccc(C)c2)c1.
What is the InChIKey of 2-[6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-methylphenyl)methyl]acetamide?
The InChIKey is QTSMHKPVWMBLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-20-7-5-9-22(13-20)18-30-29(32)19-31-12-11-23-16-27(34-3)28(35-4)17-25(23)26(31)15-21-8-6-10-24(14-21)33-2/h5-10,13-14,16-17,26H,11-12,15,18-19H2,1-4H3,(H,30,32).
What are the key properties of 2-[6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-methylphenyl)methyl]acetamide?
2-[6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-methylphenyl)methyl]acetamide has a molecular weight of 474.60 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-methylphenyl)methyl]acetamide is sourced from PubChem (CID 22742689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).