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

C20H24ClNO2 — CID 2853780

IUPAC1-benzyl-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline;hydrochloride
SMILESCOc1cc2c(cc1OC)C(Cc1ccccc1)=NC(C)(C)C2.Cl
InChIInChI=1S/C20H23NO2.ClH/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;1H
InChIKeyHCCIUIYWJLDZBF-UHFFFAOYSA-N
MW345.87 g/mol
LogP4.49
Rot. Bonds4

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

1-benzyl-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline;hydrochloride (PubChem CID 2853780) has the molecular formula C20H24ClNO2 and a molecular weight of 345.87 g/mol. Its IUPAC name is 1-benzyl-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name1-benzyl-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline;hydrochloride
PubChem CID2853780
Molecular FormulaC20H24ClNO2
Molecular Weight345.87 g/mol
Exact Mass345.15
IUPAC Name1-benzyl-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline;hydrochloride
SMILESCOc1cc2c(cc1OC)C(Cc1ccccc1)=NC(C)(C)C2.Cl
InChIInChI=1S/C20H23NO2.ClH/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;1H
InChIKeyHCCIUIYWJLDZBF-UHFFFAOYSA-N
XLogP4.49
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.87
LogP ≤ 54.49
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;hydrochloride?
The IUPAC name of 1-benzyl-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline;hydrochloride (CID 2853780) is 1-benzyl-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline;hydrochloride.
What is the SMILES notation for 1-benzyl-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline;hydrochloride?
The canonical SMILES for 1-benzyl-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline;hydrochloride is COc1cc2c(cc1OC)C(Cc1ccccc1)=NC(C)(C)C2.Cl.
What is the InChIKey of 1-benzyl-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline;hydrochloride?
The InChIKey is HCCIUIYWJLDZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2.ClH/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;1H.
What are the key properties of 1-benzyl-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline;hydrochloride?
1-benzyl-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline;hydrochloride has a molecular weight of 345.87 g/mol, XLogP of 4.49, 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;hydrochloride is sourced from PubChem (CID 2853780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).