2-[1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide

C24H32N2O5 — CID 4555854

IUPAC2-[1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCOc1ccc(C2C3CCCCC3(O)CCN2CC(=O)NCc2ccco2)c(OC)c1
InChIInChI=1S/C24H32N2O5/c1-29-17-8-9-19(21(14-17)30-2)23-20-7-3-4-10-24(20,28)11-12-26(23)16-22(27)25-15-18-6-5-13-31-18/h5-6,8-9,13-14,20,23,28H,3-4,7,10-12,15-16H2,1-2H3,(H,25,27)
InChIKeyJVQXUZLBJSBYEW-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.28
Rot. Bonds7

About 2-[1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide

2-[1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 4555854) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide
PubChem CID4555854
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Name2-[1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCOc1ccc(C2C3CCCCC3(O)CCN2CC(=O)NCc2ccco2)c(OC)c1
InChIInChI=1S/C24H32N2O5/c1-29-17-8-9-19(21(14-17)30-2)23-20-7-3-4-10-24(20,28)11-12-26(23)16-22(27)25-15-18-6-5-13-31-18/h5-6,8-9,13-14,20,23,28H,3-4,7,10-12,15-16H2,1-2H3,(H,25,27)
InChIKeyJVQXUZLBJSBYEW-UHFFFAOYSA-N
XLogP3.28
TPSA84.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide
CID 6576280
2-[(1R)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 127254158
2-[(1R,4aS,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide
CID 11909904
2-[(1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide
CID 6588663
2-[(1R,4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-propylacetamide
CID 7001530
2-[(1R,4aS,8aS)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dichlorophenyl)acetamide
CID 2011088
2-[(1R,4aS,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide
CID 11888606
2-[(1S,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-benzylacetamide
CID 51704770
2-[(1R,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 6569001
2-[(1R,4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-[(2S)-2-ethylhexyl]acetamide
CID 125407333
[1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone
CID 3844893
2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dichlorophenyl)acetamide
CID 93117690

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide (CID 4555854) is 2-[1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide is COc1ccc(C2C3CCCCC3(O)CCN2CC(=O)NCc2ccco2)c(OC)c1.
What is the InChIKey of 2-[1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is JVQXUZLBJSBYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-29-17-8-9-19(21(14-17)30-2)23-20-7-3-4-10-24(20,28)11-12-26(23)16-22(27)25-15-18-6-5-13-31-18/h5-6,8-9,13-14,20,23,28H,3-4,7,10-12,15-16H2,1-2H3,(H,25,27).
What are the key properties of 2-[1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide?
2-[1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 428.53 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 4555854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).