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

C31H36N2O5 — CID 11071351

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)N2CCc3ccccc3C2)cc1OC
InChIInChI=1S/C31H36N2O5/c1-35-27-10-9-21(16-28(27)36-2)15-26-25-18-30(38-4)29(37-3)17-23(25)12-13-32(26)20-31(34)33-14-11-22-7-5-6-8-24(22)19-33/h5-10,16-18,26H,11-15,19-20H2,1-4H3
InChIKeyCOBNBIAOBJLGQO-UHFFFAOYSA-N
MW516.64 g/mol
LogP4.45
Rot. Bonds8

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 11071351) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID11071351
Molecular FormulaC31H36N2O5
Molecular Weight516.64 g/mol
Exact Mass516.26
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)N2CCc3ccccc3C2)cc1OC
InChIInChI=1S/C31H36N2O5/c1-35-27-10-9-21(16-28(27)36-2)15-26-25-18-30(38-4)29(37-3)17-23(25)12-13-32(26)20-31(34)33-14-11-22-7-5-6-8-24(22)19-33/h5-10,16-18,26H,11-15,19-20H2,1-4H3
InChIKeyCOBNBIAOBJLGQO-UHFFFAOYSA-N
XLogP4.45
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 11071351) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)N2CCc3ccccc3C2)cc1OC.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is COBNBIAOBJLGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O5/c1-35-27-10-9-21(16-28(27)36-2)15-26-25-18-30(38-4)29(37-3)17-23(25)12-13-32(26)20-31(34)33-14-11-22-7-5-6-8-24(22)19-33/h5-10,16-18,26H,11-15,19-20H2,1-4H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 516.64 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 11071351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).