N-[2-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide

C35H40N2O4 — CID 91508712

IUPACN-[2-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide
SMILESCC12CC3CC(C)(C1)CC(CC(=O)Nc1cccc4c(=O)n(C(CC5=CC=CCC5)C5=COC=CO5)ccc14)(C3)C2
InChIInChI=1S/C35H40N2O4/c1-33-16-25-17-34(2,21-33)23-35(18-25,22-33)19-31(38)36-28-10-6-9-27-26(28)11-12-37(32(27)39)29(30-20-40-13-14-41-30)15-24-7-4-3-5-8-24/h3-4,6-7,9-14,20,25,29H,5,8,15-19,21-23H2,1-2H3,(H,36,38)
InChIKeyOZHBWAGJIIKPMY-UHFFFAOYSA-N
MW552.72 g/mol
LogP7.89
Rot. Bonds7

About N-[2-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide

N-[2-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide (PubChem CID 91508712) has the molecular formula C35H40N2O4 and a molecular weight of 552.72 g/mol. Its IUPAC name is N-[2-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide.

Molecular Properties

Compound NameN-[2-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide
PubChem CID91508712
Molecular FormulaC35H40N2O4
Molecular Weight552.72 g/mol
Exact Mass552.30
IUPAC NameN-[2-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide
SMILESCC12CC3CC(C)(C1)CC(CC(=O)Nc1cccc4c(=O)n(C(CC5=CC=CCC5)C5=COC=CO5)ccc14)(C3)C2
InChIInChI=1S/C35H40N2O4/c1-33-16-25-17-34(2,21-33)23-35(18-25,22-33)19-31(38)36-28-10-6-9-27-26(28)11-12-37(32(27)39)29(30-20-40-13-14-41-30)15-24-7-4-3-5-8-24/h3-4,6-7,9-14,20,25,29H,5,8,15-19,21-23H2,1-2H3,(H,36,38)
InChIKeyOZHBWAGJIIKPMY-UHFFFAOYSA-N
XLogP7.89
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide 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-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide?
The IUPAC name of N-[2-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide (CID 91508712) is N-[2-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide.
What is the SMILES notation for N-[2-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide?
The canonical SMILES for N-[2-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide is CC12CC3CC(C)(C1)CC(CC(=O)Nc1cccc4c(=O)n(C(CC5=CC=CCC5)C5=COC=CO5)ccc14)(C3)C2.
What is the InChIKey of N-[2-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide?
The InChIKey is OZHBWAGJIIKPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O4/c1-33-16-25-17-34(2,21-33)23-35(18-25,22-33)19-31(38)36-28-10-6-9-27-26(28)11-12-37(32(27)39)29(30-20-40-13-14-41-30)15-24-7-4-3-5-8-24/h3-4,6-7,9-14,20,25,29H,5,8,15-19,21-23H2,1-2H3,(H,36,38).
What are the key properties of N-[2-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide?
N-[2-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide has a molecular weight of 552.72 g/mol, XLogP of 7.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide is sourced from PubChem (CID 91508712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).