methyl 2-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]-3-methylbutanoate

C23H28N2O6 — CID 5307903

IUPACmethyl 2-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]-3-methylbutanoate
SMILESCCOc1ccc(NC(=O)C2C3C=CC4(CN(C(C(=O)OC)C(C)C)C(=O)C24)O3)cc1
InChIInChI=1S/C23H28N2O6/c1-5-30-15-8-6-14(7-9-15)24-20(26)17-16-10-11-23(31-16)12-25(21(27)18(17)23)19(13(2)3)22(28)29-4/h6-11,13,16-19H,5,12H2,1-4H3,(H,24,26)
InChIKeyVOLZOCOQWAJOAR-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.00
Rot. Bonds7

About methyl 2-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]-3-methylbutanoate

methyl 2-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]-3-methylbutanoate (PubChem CID 5307903) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is methyl 2-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]-3-methylbutanoate
PubChem CID5307903
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Namemethyl 2-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]-3-methylbutanoate
SMILESCCOc1ccc(NC(=O)C2C3C=CC4(CN(C(C(=O)OC)C(C)C)C(=O)C24)O3)cc1
InChIInChI=1S/C23H28N2O6/c1-5-30-15-8-6-14(7-9-15)24-20(26)17-16-10-11-23(31-16)12-25(21(27)18(17)23)19(13(2)3)22(28)29-4/h6-11,13,16-19H,5,12H2,1-4H3,(H,24,26)
InChIKeyVOLZOCOQWAJOAR-UHFFFAOYSA-N
XLogP2.00
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 2-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]-3-methylbutanoate?
The IUPAC name of methyl 2-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]-3-methylbutanoate (CID 5307903) is methyl 2-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]-3-methylbutanoate is CCOc1ccc(NC(=O)C2C3C=CC4(CN(C(C(=O)OC)C(C)C)C(=O)C24)O3)cc1.
What is the InChIKey of methyl 2-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]-3-methylbutanoate?
The InChIKey is VOLZOCOQWAJOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-5-30-15-8-6-14(7-9-15)24-20(26)17-16-10-11-23(31-16)12-25(21(27)18(17)23)19(13(2)3)22(28)29-4/h6-11,13,16-19H,5,12H2,1-4H3,(H,24,26).
What are the key properties of methyl 2-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]-3-methylbutanoate?
methyl 2-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]-3-methylbutanoate has a molecular weight of 428.49 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]-3-methylbutanoate is sourced from PubChem (CID 5307903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).