3-cyclopropyl-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

C22H25N3O5 — CID 654448

IUPAC3-cyclopropyl-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(C1CC1)C3C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C22H25N3O5/c1-23-19(26)16-15-9-10-22(30-15)17(16)21(28)25(13-5-6-13)18(22)20(27)24-11-12-3-7-14(29-2)8-4-12/h3-4,7-10,13,15-18H,5-6,11H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyWCABQFWWLJVNMK-UHFFFAOYSA-N
MW411.46 g/mol
LogP0.37
Rot. Bonds6

About 3-cyclopropyl-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-cyclopropyl-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 654448) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-cyclopropyl-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-cyclopropyl-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 CID654448
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name3-cyclopropyl-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(C1CC1)C3C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C22H25N3O5/c1-23-19(26)16-15-9-10-22(30-15)17(16)21(28)25(13-5-6-13)18(22)20(27)24-11-12-3-7-14(29-2)8-4-12/h3-4,7-10,13,15-18H,5-6,11H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyWCABQFWWLJVNMK-UHFFFAOYSA-N
XLogP0.37
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-cyclopropyl-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-cyclopropyl-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 654448) is 3-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C1CC1)C3C(=O)NCc1ccc(OC)cc1.
What is the InChIKey of 3-cyclopropyl-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 WCABQFWWLJVNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-23-19(26)16-15-9-10-22(30-15)17(16)21(28)25(13-5-6-13)18(22)20(27)24-11-12-3-7-14(29-2)8-4-12/h3-4,7-10,13,15-18H,5-6,11H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of 3-cyclopropyl-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-cyclopropyl-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 411.46 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-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 654448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).