2-[1-[(3,4-dimethoxyphenyl)methyl]-5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(naphthalen-1-ylmethyl)acetamide

C34H38N2O6 — CID 22742845

IUPAC2-[1-[(3,4-dimethoxyphenyl)methyl]-5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(naphthalen-1-ylmethyl)acetamide
SMILESCOc1ccc(CC2c3cc(OC)c(OC)c(OC)c3CCN2CC(=O)NCc2cccc3ccccc23)cc1OC
InChIInChI=1S/C34H38N2O6/c1-38-29-14-13-22(18-30(29)39-2)17-28-27-19-31(40-3)34(42-5)33(41-4)26(27)15-16-36(28)21-32(37)35-20-24-11-8-10-23-9-6-7-12-25(23)24/h6-14,18-19,28H,15-17,20-21H2,1-5H3,(H,35,37)
InChIKeyLBUWQVSWQQYNLP-UHFFFAOYSA-N
MW570.69 g/mol
LogP5.34
Rot. Bonds11

About 2-[1-[(3,4-dimethoxyphenyl)methyl]-5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(naphthalen-1-ylmethyl)acetamide

2-[1-[(3,4-dimethoxyphenyl)methyl]-5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(naphthalen-1-ylmethyl)acetamide (PubChem CID 22742845) has the molecular formula C34H38N2O6 and a molecular weight of 570.69 g/mol. Its IUPAC name is 2-[1-[(3,4-dimethoxyphenyl)methyl]-5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(naphthalen-1-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-[(3,4-dimethoxyphenyl)methyl]-5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(naphthalen-1-ylmethyl)acetamide
PubChem CID22742845
Molecular FormulaC34H38N2O6
Molecular Weight570.69 g/mol
Exact Mass570.27
IUPAC Name2-[1-[(3,4-dimethoxyphenyl)methyl]-5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(naphthalen-1-ylmethyl)acetamide
SMILESCOc1ccc(CC2c3cc(OC)c(OC)c(OC)c3CCN2CC(=O)NCc2cccc3ccccc23)cc1OC
InChIInChI=1S/C34H38N2O6/c1-38-29-14-13-22(18-30(29)39-2)17-28-27-19-31(40-3)34(42-5)33(41-4)26(27)15-16-36(28)21-32(37)35-20-24-11-8-10-23-9-6-7-12-25(23)24/h6-14,18-19,28H,15-17,20-21H2,1-5H3,(H,35,37)
InChIKeyLBUWQVSWQQYNLP-UHFFFAOYSA-N
XLogP5.34
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]-5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(naphthalen-1-ylmethyl)acetamide?
The IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]-5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(naphthalen-1-ylmethyl)acetamide (CID 22742845) is 2-[1-[(3,4-dimethoxyphenyl)methyl]-5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(naphthalen-1-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-[(3,4-dimethoxyphenyl)methyl]-5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(naphthalen-1-ylmethyl)acetamide?
The canonical SMILES for 2-[1-[(3,4-dimethoxyphenyl)methyl]-5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(naphthalen-1-ylmethyl)acetamide is COc1ccc(CC2c3cc(OC)c(OC)c(OC)c3CCN2CC(=O)NCc2cccc3ccccc23)cc1OC.
What is the InChIKey of 2-[1-[(3,4-dimethoxyphenyl)methyl]-5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(naphthalen-1-ylmethyl)acetamide?
The InChIKey is LBUWQVSWQQYNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O6/c1-38-29-14-13-22(18-30(29)39-2)17-28-27-19-31(40-3)34(42-5)33(41-4)26(27)15-16-36(28)21-32(37)35-20-24-11-8-10-23-9-6-7-12-25(23)24/h6-14,18-19,28H,15-17,20-21H2,1-5H3,(H,35,37).
What are the key properties of 2-[1-[(3,4-dimethoxyphenyl)methyl]-5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(naphthalen-1-ylmethyl)acetamide?
2-[1-[(3,4-dimethoxyphenyl)methyl]-5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(naphthalen-1-ylmethyl)acetamide has a molecular weight of 570.69 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-dimethoxyphenyl)methyl]-5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(naphthalen-1-ylmethyl)acetamide is sourced from PubChem (CID 22742845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).