2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]-N-(2-methoxyphenyl)acetamide

C23H27N3O3 — CID 39340219

IUPAC2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)COc1nc(CC(C)C)c2c(c1C#N)CCCC2
InChIInChI=1S/C23H27N3O3/c1-15(2)12-20-17-9-5-4-8-16(17)18(13-24)23(26-20)29-14-22(27)25-19-10-6-7-11-21(19)28-3/h6-7,10-11,15H,4-5,8-9,12,14H2,1-3H3,(H,25,27)
InChIKeyWCDHTYWZICGZEZ-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.06
Rot. Bonds7

About 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]-N-(2-methoxyphenyl)acetamide

2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]-N-(2-methoxyphenyl)acetamide (PubChem CID 39340219) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]-N-(2-methoxyphenyl)acetamide
PubChem CID39340219
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)COc1nc(CC(C)C)c2c(c1C#N)CCCC2
InChIInChI=1S/C23H27N3O3/c1-15(2)12-20-17-9-5-4-8-16(17)18(13-24)23(26-20)29-14-22(27)25-19-10-6-7-11-21(19)28-3/h6-7,10-11,15H,4-5,8-9,12,14H2,1-3H3,(H,25,27)
InChIKeyWCDHTYWZICGZEZ-UHFFFAOYSA-N
XLogP4.06
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]-N-(2-methoxyphenyl)acetamide (CID 39340219) is 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)COc1nc(CC(C)C)c2c(c1C#N)CCCC2.
What is the InChIKey of 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]-N-(2-methoxyphenyl)acetamide?
The InChIKey is WCDHTYWZICGZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-15(2)12-20-17-9-5-4-8-16(17)18(13-24)23(26-20)29-14-22(27)25-19-10-6-7-11-21(19)28-3/h6-7,10-11,15H,4-5,8-9,12,14H2,1-3H3,(H,25,27).
What are the key properties of 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]-N-(2-methoxyphenyl)acetamide?
2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]-N-(2-methoxyphenyl)acetamide has a molecular weight of 393.49 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 39340219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).