3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C22H27N3O6 — CID 650143

IUPAC3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCNC(=O)C1C2C=CC3(O2)C1C(=O)N(CCOC)C3C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C22H27N3O6/c1-23-19(26)16-15-8-9-22(31-15)17(16)21(28)25(10-11-29-2)18(22)20(27)24-12-13-4-6-14(30-3)7-5-13/h4-9,15-18H,10-12H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyLSXMDXZPTBNLBQ-UHFFFAOYSA-N
MW429.47 g/mol
LogP-0.15
Rot. Bonds8

About 3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 650143) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID650143
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCNC(=O)C1C2C=CC3(O2)C1C(=O)N(CCOC)C3C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C22H27N3O6/c1-23-19(26)16-15-8-9-22(31-15)17(16)21(28)25(10-11-29-2)18(22)20(27)24-12-13-4-6-14(30-3)7-5-13/h4-9,15-18H,10-12H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyLSXMDXZPTBNLBQ-UHFFFAOYSA-N
XLogP-0.15
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
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 3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of 3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 650143) is 3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for 3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for 3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CNC(=O)C1C2C=CC3(O2)C1C(=O)N(CCOC)C3C(=O)NCc1ccc(OC)cc1.
What is the InChIKey of 3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is LSXMDXZPTBNLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-23-19(26)16-15-8-9-22(31-15)17(16)21(28)25(10-11-29-2)18(22)20(27)24-12-13-4-6-14(30-3)7-5-13/h4-9,15-18H,10-12H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of 3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 429.47 g/mol, XLogP of -0.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 650143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).