6,7-dimethoxy-3-(5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3H-2-benzofuran-1-one;hydrochloride

C22H26ClNO7 — CID 141227286

IUPAC6,7-dimethoxy-3-(5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3H-2-benzofuran-1-one;hydrochloride
SMILESCOc1cc2c(c(OC)c1OC)CCNC2C1OC(=O)c2c1ccc(OC)c2OC.Cl
InChIInChI=1S/C22H25NO7.ClH/c1-25-14-7-6-12-16(20(14)28-4)22(24)30-18(12)17-13-10-15(26-2)21(29-5)19(27-3)11(13)8-9-23-17;/h6-7,10,17-18,23H,8-9H2,1-5H3;1H
InChIKeyYBVRLSNCGPKNMY-UHFFFAOYSA-N
MW451.90 g/mol
LogP3.25
Rot. Bonds6

About 6,7-dimethoxy-3-(5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3H-2-benzofuran-1-one;hydrochloride

6,7-dimethoxy-3-(5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3H-2-benzofuran-1-one;hydrochloride (PubChem CID 141227286) has the molecular formula C22H26ClNO7 and a molecular weight of 451.90 g/mol. Its IUPAC name is 6,7-dimethoxy-3-(5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3H-2-benzofuran-1-one;hydrochloride.

Molecular Properties

Compound Name6,7-dimethoxy-3-(5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3H-2-benzofuran-1-one;hydrochloride
PubChem CID141227286
Molecular FormulaC22H26ClNO7
Molecular Weight451.90 g/mol
Exact Mass451.14
IUPAC Name6,7-dimethoxy-3-(5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3H-2-benzofuran-1-one;hydrochloride
SMILESCOc1cc2c(c(OC)c1OC)CCNC2C1OC(=O)c2c1ccc(OC)c2OC.Cl
InChIInChI=1S/C22H25NO7.ClH/c1-25-14-7-6-12-16(20(14)28-4)22(24)30-18(12)17-13-10-15(26-2)21(29-5)19(27-3)11(13)8-9-23-17;/h6-7,10,17-18,23H,8-9H2,1-5H3;1H
InChIKeyYBVRLSNCGPKNMY-UHFFFAOYSA-N
XLogP3.25
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.90
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-(5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3H-2-benzofuran-1-one;hydrochloride?
The IUPAC name of 6,7-dimethoxy-3-(5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3H-2-benzofuran-1-one;hydrochloride (CID 141227286) is 6,7-dimethoxy-3-(5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3H-2-benzofuran-1-one;hydrochloride.
What is the SMILES notation for 6,7-dimethoxy-3-(5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3H-2-benzofuran-1-one;hydrochloride?
The canonical SMILES for 6,7-dimethoxy-3-(5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3H-2-benzofuran-1-one;hydrochloride is COc1cc2c(c(OC)c1OC)CCNC2C1OC(=O)c2c1ccc(OC)c2OC.Cl.
What is the InChIKey of 6,7-dimethoxy-3-(5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3H-2-benzofuran-1-one;hydrochloride?
The InChIKey is YBVRLSNCGPKNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO7.ClH/c1-25-14-7-6-12-16(20(14)28-4)22(24)30-18(12)17-13-10-15(26-2)21(29-5)19(27-3)11(13)8-9-23-17;/h6-7,10,17-18,23H,8-9H2,1-5H3;1H.
What are the key properties of 6,7-dimethoxy-3-(5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3H-2-benzofuran-1-one;hydrochloride?
6,7-dimethoxy-3-(5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3H-2-benzofuran-1-one;hydrochloride has a molecular weight of 451.90 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-(5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3H-2-benzofuran-1-one;hydrochloride is sourced from PubChem (CID 141227286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).