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

C25H30N2O4 — CID 4679828

IUPACN-[2-[4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]benzamide
SMILESCOc1ccccc1C1C2CCCCC2(O)CCN1C(=O)CNC(=O)c1ccccc1
InChIInChI=1S/C25H30N2O4/c1-31-21-13-6-5-11-19(21)23-20-12-7-8-14-25(20,30)15-16-27(23)22(28)17-26-24(29)18-9-3-2-4-10-18/h2-6,9-11,13,20,23,30H,7-8,12,14-17H2,1H3,(H,26,29)
InChIKeyFHVPZOAGUPZPDE-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.32
Rot. Bonds5

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

N-[2-[4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]benzamide (PubChem CID 4679828) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[2-[4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-[2-[4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]benzamide
PubChem CID4679828
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC NameN-[2-[4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]benzamide
SMILESCOc1ccccc1C1C2CCCCC2(O)CCN1C(=O)CNC(=O)c1ccccc1
InChIInChI=1S/C25H30N2O4/c1-31-21-13-6-5-11-19(21)23-20-12-7-8-14-25(20,30)15-16-27(23)22(28)17-26-24(29)18-9-3-2-4-10-18/h2-6,9-11,13,20,23,30H,7-8,12,14-17H2,1H3,(H,26,29)
InChIKeyFHVPZOAGUPZPDE-UHFFFAOYSA-N
XLogP3.32
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-[4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]benzamide?
The IUPAC name of N-[2-[4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]benzamide (CID 4679828) is N-[2-[4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for N-[2-[4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]benzamide?
The canonical SMILES for N-[2-[4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]benzamide is COc1ccccc1C1C2CCCCC2(O)CCN1C(=O)CNC(=O)c1ccccc1.
What is the InChIKey of N-[2-[4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]benzamide?
The InChIKey is FHVPZOAGUPZPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-31-21-13-6-5-11-19(21)23-20-12-7-8-14-25(20,30)15-16-27(23)22(28)17-26-24(29)18-9-3-2-4-10-18/h2-6,9-11,13,20,23,30H,7-8,12,14-17H2,1H3,(H,26,29).
What are the key properties of N-[2-[4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]benzamide?
N-[2-[4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]benzamide has a molecular weight of 422.53 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 4679828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).