N-butyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C21H26N2O3 — CID 3241940

IUPACN-butyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCCCCNC(=O)C1C2C=CC3(CN(Cc4ccc(C)cc4)C(=O)C13)O2
InChIInChI=1S/C21H26N2O3/c1-3-4-11-22-19(24)17-16-9-10-21(26-16)13-23(20(25)18(17)21)12-15-7-5-14(2)6-8-15/h5-10,16-18H,3-4,11-13H2,1-2H3,(H,22,24)
InChIKeyAVMYCGJNQUPEPM-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.19
Rot. Bonds6

About N-butyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

N-butyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 3241940) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-butyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound NameN-butyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID3241940
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC NameN-butyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCCCCNC(=O)C1C2C=CC3(CN(Cc4ccc(C)cc4)C(=O)C13)O2
InChIInChI=1S/C21H26N2O3/c1-3-4-11-22-19(24)17-16-9-10-21(26-16)13-23(20(25)18(17)21)12-15-7-5-14(2)6-8-15/h5-10,16-18H,3-4,11-13H2,1-2H3,(H,22,24)
InChIKeyAVMYCGJNQUPEPM-UHFFFAOYSA-N
XLogP2.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-butyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-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-butyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of N-butyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 3241940) is N-butyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for N-butyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for N-butyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is CCCCNC(=O)C1C2C=CC3(CN(Cc4ccc(C)cc4)C(=O)C13)O2.
What is the InChIKey of N-butyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is AVMYCGJNQUPEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-3-4-11-22-19(24)17-16-9-10-21(26-16)13-23(20(25)18(17)21)12-15-7-5-14(2)6-8-15/h5-10,16-18H,3-4,11-13H2,1-2H3,(H,22,24).
What are the key properties of N-butyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
N-butyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 354.45 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 3241940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).