N-benzyl-2-[7-butan-2-yloxy-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

C32H40N2O5 — CID 22742780

IUPACN-benzyl-2-[7-butan-2-yloxy-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCCC(C)Oc1cc2c(cc1OC)CCN(CC(=O)NCc1ccccc1)C2Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C32H40N2O5/c1-6-22(2)39-31-19-26-25(18-30(31)38-5)14-15-34(21-32(35)33-20-23-10-8-7-9-11-23)27(26)16-24-12-13-28(36-3)29(17-24)37-4/h7-13,17-19,22,27H,6,14-16,20-21H2,1-5H3,(H,33,35)
InChIKeyCAXFMDYBAVHPGG-UHFFFAOYSA-N
MW532.68 g/mol
LogP5.35
Rot. Bonds12

About N-benzyl-2-[7-butan-2-yloxy-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

N-benzyl-2-[7-butan-2-yloxy-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 22742780) has the molecular formula C32H40N2O5 and a molecular weight of 532.68 g/mol. Its IUPAC name is N-benzyl-2-[7-butan-2-yloxy-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[7-butan-2-yloxy-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID22742780
Molecular FormulaC32H40N2O5
Molecular Weight532.68 g/mol
Exact Mass532.29
IUPAC NameN-benzyl-2-[7-butan-2-yloxy-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCCC(C)Oc1cc2c(cc1OC)CCN(CC(=O)NCc1ccccc1)C2Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C32H40N2O5/c1-6-22(2)39-31-19-26-25(18-30(31)38-5)14-15-34(21-32(35)33-20-23-10-8-7-9-11-23)27(26)16-24-12-13-28(36-3)29(17-24)37-4/h7-13,17-19,22,27H,6,14-16,20-21H2,1-5H3,(H,33,35)
InChIKeyCAXFMDYBAVHPGG-UHFFFAOYSA-N
XLogP5.35
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-benzyl-2-[7-butan-2-yloxy-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[1-[(3,4-dimethoxyphenyl)methyl]-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 122184258
N-benzyl-2-[6-(cyclopropylmethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742685
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-[6,7-dimethoxy-1-[(4-methoxy-3-pyrimidin-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742698
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-[(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]-6-(hexylamino)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 122185159
2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[methoxy(phenyl)methyl]acetamide
CID 139968420
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-heptylacetamide
CID 73356769

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[7-butan-2-yloxy-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-benzyl-2-[7-butan-2-yloxy-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 22742780) is N-benzyl-2-[7-butan-2-yloxy-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[7-butan-2-yloxy-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-benzyl-2-[7-butan-2-yloxy-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is CCC(C)Oc1cc2c(cc1OC)CCN(CC(=O)NCc1ccccc1)C2Cc1ccc(OC)c(OC)c1.
What is the InChIKey of N-benzyl-2-[7-butan-2-yloxy-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is CAXFMDYBAVHPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O5/c1-6-22(2)39-31-19-26-25(18-30(31)38-5)14-15-34(21-32(35)33-20-23-10-8-7-9-11-23)27(26)16-24-12-13-28(36-3)29(17-24)37-4/h7-13,17-19,22,27H,6,14-16,20-21H2,1-5H3,(H,33,35).
What are the key properties of N-benzyl-2-[7-butan-2-yloxy-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-benzyl-2-[7-butan-2-yloxy-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 532.68 g/mol, XLogP of 5.35, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[7-butan-2-yloxy-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 22742780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).