2-[3-[2-(6-methoxy-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one

C26H32N2O2S — CID 19897727

IUPAC2-[3-[2-(6-methoxy-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc2c(CCN(C)CCCN3CCc4c(ccc(C)c4C)C3=O)csc2c1
InChIInChI=1S/C26H32N2O2S/c1-18-6-8-24-22(19(18)2)11-15-28(26(24)29)13-5-12-27(3)14-10-20-17-31-25-16-21(30-4)7-9-23(20)25/h6-9,16-17H,5,10-15H2,1-4H3
InChIKeyCPUFUOQHDVDZDD-UHFFFAOYSA-N
MW436.62 g/mol
LogP5.09
Rot. Bonds8

About 2-[3-[2-(6-methoxy-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one

2-[3-[2-(6-methoxy-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one (PubChem CID 19897727) has the molecular formula C26H32N2O2S and a molecular weight of 436.62 g/mol. Its IUPAC name is 2-[3-[2-(6-methoxy-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[3-[2-(6-methoxy-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one
PubChem CID19897727
Molecular FormulaC26H32N2O2S
Molecular Weight436.62 g/mol
Exact Mass436.22
IUPAC Name2-[3-[2-(6-methoxy-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc2c(CCN(C)CCCN3CCc4c(ccc(C)c4C)C3=O)csc2c1
InChIInChI=1S/C26H32N2O2S/c1-18-6-8-24-22(19(18)2)11-15-28(26(24)29)13-5-12-27(3)14-10-20-17-31-25-16-21(30-4)7-9-23(20)25/h6-9,16-17H,5,10-15H2,1-4H3
InChIKeyCPUFUOQHDVDZDD-UHFFFAOYSA-N
XLogP5.09
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.62
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(6-methoxy-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[3-[2-(6-methoxy-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one (CID 19897727) is 2-[3-[2-(6-methoxy-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[3-[2-(6-methoxy-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[3-[2-(6-methoxy-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one is COc1ccc2c(CCN(C)CCCN3CCc4c(ccc(C)c4C)C3=O)csc2c1.
What is the InChIKey of 2-[3-[2-(6-methoxy-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is CPUFUOQHDVDZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2S/c1-18-6-8-24-22(19(18)2)11-15-28(26(24)29)13-5-12-27(3)14-10-20-17-31-25-16-21(30-4)7-9-23(20)25/h6-9,16-17H,5,10-15H2,1-4H3.
What are the key properties of 2-[3-[2-(6-methoxy-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one?
2-[3-[2-(6-methoxy-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 436.62 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(6-methoxy-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 19897727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).