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

C29H34N2O5 — CID 10278102

IUPACN-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C29H34N2O5/c1-33-25-11-10-21(15-26(25)34-2)14-24-23-17-28(36-4)27(35-3)16-22(23)12-13-31(24)19-29(32)30-18-20-8-6-5-7-9-20/h5-11,15-17,24H,12-14,18-19H2,1-4H3,(H,30,32)
InChIKeyFYSUZYYFUUADES-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.18
Rot. Bonds10

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

N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 10278102) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID10278102
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC NameN-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C29H34N2O5/c1-33-25-11-10-21(15-26(25)34-2)14-24-23-17-28(36-4)27(35-3)16-22(23)12-13-31(24)19-29(32)30-18-20-8-6-5-7-9-20/h5-11,15-17,24H,12-14,18-19H2,1-4H3,(H,30,32)
InChIKeyFYSUZYYFUUADES-UHFFFAOYSA-N
XLogP4.18
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 10278102) is N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1OC.
What is the InChIKey of N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is FYSUZYYFUUADES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5/c1-33-25-11-10-21(15-26(25)34-2)14-24-23-17-28(36-4)27(35-3)16-22(23)12-13-31(24)19-29(32)30-18-20-8-6-5-7-9-20/h5-11,15-17,24H,12-14,18-19H2,1-4H3,(H,30,32).
What are the key properties of N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 490.60 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 10278102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).