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

C32H38N2O5 — CID 22742685

IUPACN-benzyl-2-[6-(cyclopropylmethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCOc1ccc(CC2c3cc(OC)c(OCC4CC4)cc3CCN2CC(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C32H38N2O5/c1-36-28-12-11-24(16-29(28)37-2)15-27-26-18-30(38-3)31(39-21-23-9-10-23)17-25(26)13-14-34(27)20-32(35)33-19-22-7-5-4-6-8-22/h4-8,11-12,16-18,23,27H,9-10,13-15,19-21H2,1-3H3,(H,33,35)
InChIKeyXNQFWPGTFFEUEI-UHFFFAOYSA-N
MW530.67 g/mol
LogP4.96
Rot. Bonds12

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

N-benzyl-2-[6-(cyclopropylmethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 22742685) has the molecular formula C32H38N2O5 and a molecular weight of 530.67 g/mol. Its IUPAC name is N-benzyl-2-[6-(cyclopropylmethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[6-(cyclopropylmethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID22742685
Molecular FormulaC32H38N2O5
Molecular Weight530.67 g/mol
Exact Mass530.28
IUPAC NameN-benzyl-2-[6-(cyclopropylmethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCOc1ccc(CC2c3cc(OC)c(OCC4CC4)cc3CCN2CC(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C32H38N2O5/c1-36-28-12-11-24(16-29(28)37-2)15-27-26-18-30(38-3)31(39-21-23-9-10-23)17-25(26)13-14-34(27)20-32(35)33-19-22-7-5-4-6-8-22/h4-8,11-12,16-18,23,27H,9-10,13-15,19-21H2,1-3H3,(H,33,35)
InChIKeyXNQFWPGTFFEUEI-UHFFFAOYSA-N
XLogP4.96
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-6-(3-fluoropropoxy)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742619
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-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(pyridin-2-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 73292715
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-[7-butan-2-yloxy-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742780
N-benzyl-2-[6-[cyclopropylmethyl(methyl)amino]-1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 122184484
N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 122184258
N-[(2,5-difluorophenyl)methyl]-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742661
2-[6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(naphthalen-1-ylmethyl)acetamide
CID 22742684
2-[6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-methylphenyl)methyl]acetamide
CID 22742689

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[6-(cyclopropylmethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-benzyl-2-[6-(cyclopropylmethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 22742685) is N-benzyl-2-[6-(cyclopropylmethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[6-(cyclopropylmethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-benzyl-2-[6-(cyclopropylmethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is COc1ccc(CC2c3cc(OC)c(OCC4CC4)cc3CCN2CC(=O)NCc2ccccc2)cc1OC.
What is the InChIKey of N-benzyl-2-[6-(cyclopropylmethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is XNQFWPGTFFEUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O5/c1-36-28-12-11-24(16-29(28)37-2)15-27-26-18-30(38-3)31(39-21-23-9-10-23)17-25(26)13-14-34(27)20-32(35)33-19-22-7-5-4-6-8-22/h4-8,11-12,16-18,23,27H,9-10,13-15,19-21H2,1-3H3,(H,33,35).
What are the key properties of N-benzyl-2-[6-(cyclopropylmethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-benzyl-2-[6-(cyclopropylmethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 530.67 g/mol, XLogP of 4.96, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[6-(cyclopropylmethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 22742685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).