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

C31H38N2O6 — CID 22742567

IUPAC2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CN2CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C31H38N2O6/c1-35-24-9-6-21(7-10-24)12-14-32-31(34)20-33-15-13-23-18-29(38-4)30(39-5)19-25(23)26(33)16-22-8-11-27(36-2)28(17-22)37-3/h6-11,17-19,26H,12-16,20H2,1-5H3,(H,32,34)
InChIKeyYZSRWQVBWWKMCZ-UHFFFAOYSA-N
MW534.65 g/mol
LogP4.23
Rot. Bonds12

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

2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 22742567) has the molecular formula C31H38N2O6 and a molecular weight of 534.65 g/mol. Its IUPAC name is 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
PubChem CID22742567
Molecular FormulaC31H38N2O6
Molecular Weight534.65 g/mol
Exact Mass534.27
IUPAC Name2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CN2CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C31H38N2O6/c1-35-24-9-6-21(7-10-24)12-14-32-31(34)20-33-15-13-23-18-29(38-4)30(39-5)19-25(23)26(33)16-22-8-11-27(36-2)28(17-22)37-3/h6-11,17-19,26H,12-16,20H2,1-5H3,(H,32,34)
InChIKeyYZSRWQVBWWKMCZ-UHFFFAOYSA-N
XLogP4.23
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-heptylacetamide
CID 73356769
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]acetamide
CID 10187865
2-[6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(naphthalen-1-ylmethyl)acetamide
CID 22742684
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(6-methoxy-2,3-dihydro-1H-inden-1-yl)acetamide
CID 10864538
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]-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
2-[6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-methylphenyl)methyl]acetamide
CID 22742689
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-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 22742823
2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[methoxy(phenyl)methyl]acetamide
CID 139968420
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 69039913

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-[2-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide (CID 22742567) is 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CN2CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is YZSRWQVBWWKMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O6/c1-35-24-9-6-21(7-10-24)12-14-32-31(34)20-33-15-13-23-18-29(38-4)30(39-5)19-25(23)26(33)16-22-8-11-27(36-2)28(17-22)37-3/h6-11,17-19,26H,12-16,20H2,1-5H3,(H,32,34).
What are the key properties of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 534.65 g/mol, XLogP of 4.23, 12 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]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 22742567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).