2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide

C24H30N2O4 — CID 6573677

IUPAC2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide
SMILESCOc1cc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccccc2)ccc1O
InChIInChI=1S/C24H30N2O4/c1-30-21-15-17(10-11-20(21)27)23-19-9-5-6-12-24(19,29)13-14-26(23)16-22(28)25-18-7-3-2-4-8-18/h2-4,7-8,10-11,15,19,23,27,29H,5-6,9,12-14,16H2,1H3,(H,25,28)/t19-,23+,24-/m1/s1
InChIKeyIAJWLDIXDYBHTM-VEXUSMLFSA-N
MW410.51 g/mol
LogP3.71
Rot. Bonds5

About 2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide

2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide (PubChem CID 6573677) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide
PubChem CID6573677
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide
SMILESCOc1cc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccccc2)ccc1O
InChIInChI=1S/C24H30N2O4/c1-30-21-15-17(10-11-20(21)27)23-19-9-5-6-12-24(19,29)13-14-26(23)16-22(28)25-18-7-3-2-4-8-18/h2-4,7-8,10-11,15,19,23,27,29H,5-6,9,12-14,16H2,1H3,(H,25,28)/t19-,23+,24-/m1/s1
InChIKeyIAJWLDIXDYBHTM-VEXUSMLFSA-N
XLogP3.71
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1R)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 127254235
2-[(1R,4aR,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide
CID 26917775
2-[(1R,4aR,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide
CID 6568686
2-[(1R,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide
CID 7001195
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-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide
CID 100890434
2-[(1S,4aS,8aR)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-nitrophenyl)acetamide
CID 51455848
2-[(1S,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide
CID 51705128
2-[(1S,4aR,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide
CID 6358247
2-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide
CID 7562016
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,8aS)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-cyclohexylacetamide
CID 7093297

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide?
The IUPAC name of 2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide (CID 6573677) is 2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide is COc1cc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccccc2)ccc1O.
What is the InChIKey of 2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide?
The InChIKey is IAJWLDIXDYBHTM-VEXUSMLFSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-30-21-15-17(10-11-20(21)27)23-19-9-5-6-12-24(19,29)13-14-26(23)16-22(28)25-18-7-3-2-4-8-18/h2-4,7-8,10-11,15,19,23,27,29H,5-6,9,12-14,16H2,1H3,(H,25,28)/t19-,23+,24-/m1/s1.
What are the key properties of 2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide?
2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide has a molecular weight of 410.51 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide is sourced from PubChem (CID 6573677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).