3-[(4-methylphenyl)methyl]-4-oxo-N-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C25H26N2O3 — CID 4050461

IUPAC3-[(4-methylphenyl)methyl]-4-oxo-N-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCc1ccc(CN2CC34C=CC(O3)C(C(=O)NCCc3ccccc3)C4C2=O)cc1
InChIInChI=1S/C25H26N2O3/c1-17-7-9-19(10-8-17)15-27-16-25-13-11-20(30-25)21(22(25)24(27)29)23(28)26-14-12-18-5-3-2-4-6-18/h2-11,13,20-22H,12,14-16H2,1H3,(H,26,28)
InChIKeyRMSXHQNADMLNKF-UHFFFAOYSA-N
MW402.49 g/mol
LogP2.64
Rot. Bonds6

About 3-[(4-methylphenyl)methyl]-4-oxo-N-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

3-[(4-methylphenyl)methyl]-4-oxo-N-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 4050461) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-4-oxo-N-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-4-oxo-N-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID4050461
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name3-[(4-methylphenyl)methyl]-4-oxo-N-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCc1ccc(CN2CC34C=CC(O3)C(C(=O)NCCc3ccccc3)C4C2=O)cc1
InChIInChI=1S/C25H26N2O3/c1-17-7-9-19(10-8-17)15-27-16-25-13-11-20(30-25)21(22(25)24(27)29)23(28)26-14-12-18-5-3-2-4-6-18/h2-11,13,20-22H,12,14-16H2,1H3,(H,26,28)
InChIKeyRMSXHQNADMLNKF-UHFFFAOYSA-N
XLogP2.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-4-oxo-N-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of 3-[(4-methylphenyl)methyl]-4-oxo-N-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 4050461) is 3-[(4-methylphenyl)methyl]-4-oxo-N-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-4-oxo-N-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-4-oxo-N-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is Cc1ccc(CN2CC34C=CC(O3)C(C(=O)NCCc3ccccc3)C4C2=O)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-4-oxo-N-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is RMSXHQNADMLNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-17-7-9-19(10-8-17)15-27-16-25-13-11-20(30-25)21(22(25)24(27)29)23(28)26-14-12-18-5-3-2-4-6-18/h2-11,13,20-22H,12,14-16H2,1H3,(H,26,28).
What are the key properties of 3-[(4-methylphenyl)methyl]-4-oxo-N-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
3-[(4-methylphenyl)methyl]-4-oxo-N-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 402.49 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-4-oxo-N-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 4050461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).