1-benzyl-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline

C20H23NO2 — CID 743721

IUPAC1-benzyl-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(Cc1ccccc1)=NC(C)(C)C2
InChIInChI=1S/C20H23NO2/c1-20(2)13-15-11-18(22-3)19(23-4)12-16(15)17(21-20)10-14-8-6-5-7-9-14/h5-9,11-12H,10,13H2,1-4H3
InChIKeyHRSZGKQLHQQWIK-UHFFFAOYSA-N
MW309.41 g/mol
LogP4.07
Rot. Bonds4

About 1-benzyl-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline

1-benzyl-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline (PubChem CID 743721) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-benzyl-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline.

Molecular Properties

Compound Name1-benzyl-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline
PubChem CID743721
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name1-benzyl-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(Cc1ccccc1)=NC(C)(C)C2
InChIInChI=1S/C20H23NO2/c1-20(2)13-15-11-18(22-3)19(23-4)12-16(15)17(21-20)10-14-8-6-5-7-9-14/h5-9,11-12H,10,13H2,1-4H3
InChIKeyHRSZGKQLHQQWIK-UHFFFAOYSA-N
XLogP4.07
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline?
The IUPAC name of 1-benzyl-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline (CID 743721) is 1-benzyl-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline.
What is the SMILES notation for 1-benzyl-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline?
The canonical SMILES for 1-benzyl-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline is COc1cc2c(cc1OC)C(Cc1ccccc1)=NC(C)(C)C2.
What is the InChIKey of 1-benzyl-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline?
The InChIKey is HRSZGKQLHQQWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-20(2)13-15-11-18(22-3)19(23-4)12-16(15)17(21-20)10-14-8-6-5-7-9-14/h5-9,11-12H,10,13H2,1-4H3.
What are the key properties of 1-benzyl-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline?
1-benzyl-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline has a molecular weight of 309.41 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline is sourced from PubChem (CID 743721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).