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

C31H38N2O5 — CID 10208109

IUPACN-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCOc1ccc(CC2c3cc(OC(C)C)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C31H38N2O5/c1-21(2)38-30-18-25-24(17-29(30)37-5)13-14-33(20-31(34)32-19-22-9-7-6-8-10-22)26(25)15-23-11-12-27(35-3)28(16-23)36-4/h6-12,16-18,21,26H,13-15,19-20H2,1-5H3,(H,32,34)
InChIKeyDLZVDBYNJQVSNK-UHFFFAOYSA-N
MW518.65 g/mol
LogP4.96
Rot. Bonds11

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

N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 10208109) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID10208109
Molecular FormulaC31H38N2O5
Molecular Weight518.65 g/mol
Exact Mass518.28
IUPAC NameN-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCOc1ccc(CC2c3cc(OC(C)C)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C31H38N2O5/c1-21(2)38-30-18-25-24(17-29(30)37-5)13-14-33(20-31(34)32-19-22-9-7-6-8-10-22)26(25)15-23-11-12-27(35-3)28(16-23)36-4/h6-12,16-18,21,26H,13-15,19-20H2,1-5H3,(H,32,34)
InChIKeyDLZVDBYNJQVSNK-UHFFFAOYSA-N
XLogP4.96
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 54.96
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-methoxy-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 10208109) is N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is COc1ccc(CC2c3cc(OC(C)C)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1OC.
What is the InChIKey of N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is DLZVDBYNJQVSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O5/c1-21(2)38-30-18-25-24(17-29(30)37-5)13-14-33(20-31(34)32-19-22-9-7-6-8-10-22)26(25)15-23-11-12-27(35-3)28(16-23)36-4/h6-12,16-18,21,26H,13-15,19-20H2,1-5H3,(H,32,34).
What are the key properties of N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 518.65 g/mol, XLogP of 4.96, 11 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-methoxy-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 10208109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).