N-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]adamantane-1-carboxamide

C20H23NO5 — CID 121235245

IUPACN-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]adamantane-1-carboxamide
SMILESO=C1OC(=O)C2C1C1C=CC2(CNC(=O)C23CC4CC(CC(C4)C2)C3)O1
InChIInChI=1S/C20H23NO5/c22-16-14-13-1-2-20(26-13,15(14)17(23)25-16)9-21-18(24)19-6-10-3-11(7-19)5-12(4-10)8-19/h1-2,10-15H,3-9H2,(H,21,24)
InChIKeyUCMHWRPEQPKCKY-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.34
Rot. Bonds3

About N-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]adamantane-1-carboxamide

N-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]adamantane-1-carboxamide (PubChem CID 121235245) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]adamantane-1-carboxamide
PubChem CID121235245
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC NameN-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]adamantane-1-carboxamide
SMILESO=C1OC(=O)C2C1C1C=CC2(CNC(=O)C23CC4CC(CC(C4)C2)C3)O1
InChIInChI=1S/C20H23NO5/c22-16-14-13-1-2-20(26-13,15(14)17(23)25-16)9-21-18(24)19-6-10-3-11(7-19)5-12(4-10)8-19/h1-2,10-15H,3-9H2,(H,21,24)
InChIKeyUCMHWRPEQPKCKY-UHFFFAOYSA-N
XLogP1.34
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]adamantane-1-carboxamide 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-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]adamantane-1-carboxamide?
The IUPAC name of N-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]adamantane-1-carboxamide (CID 121235245) is N-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]adamantane-1-carboxamide?
The canonical SMILES for N-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]adamantane-1-carboxamide is O=C1OC(=O)C2C1C1C=CC2(CNC(=O)C23CC4CC(CC(C4)C2)C3)O1.
What is the InChIKey of N-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]adamantane-1-carboxamide?
The InChIKey is UCMHWRPEQPKCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c22-16-14-13-1-2-20(26-13,15(14)17(23)25-16)9-21-18(24)19-6-10-3-11(7-19)5-12(4-10)8-19/h1-2,10-15H,3-9H2,(H,21,24).
What are the key properties of N-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]adamantane-1-carboxamide?
N-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]adamantane-1-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]adamantane-1-carboxamide is sourced from PubChem (CID 121235245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).